diff --git a/.github/workflows/unittests_matrix.yml b/.github/workflows/unittests_matrix.yml index eb8a387..e768511 100644 --- a/.github/workflows/unittests_matrix.yml +++ b/.github/workflows/unittests_matrix.yml @@ -63,4 +63,4 @@ jobs: - name: Run unit tests run: | - python -m unittest discover deepmd_iterative/unittests + python -m unittest discover arcann_training/unittests diff --git a/.github/workflows/unittests_requirements.yml b/.github/workflows/unittests_requirements.yml index aaf58a5..753630b 100644 --- a/.github/workflows/unittests_requirements.yml +++ b/.github/workflows/unittests_requirements.yml @@ -20,4 +20,4 @@ jobs: - name: Run unit tests run: | - python -m unittest discover deepmd_iterative/unittests \ No newline at end of file + python -m unittest discover arcann_training/unittests \ No newline at end of file diff --git a/README.md b/README.md index 50a38d2..e104a1a 100644 --- a/README.md +++ b/README.md @@ -3,6 +3,8 @@ [![GNU AGPL v3.0 License][license-shield]][license-url] +[![Unit Tests Requirements](https://github.com/arcann-chem/arcann/actions/workflows/unittests_requirements.yml/badge.svg)](https://github.com/arcann-chem/arcann/actions/workflows/unittests_requirements.yml) +[![Unit Tests Matrix](https://github.com/arcann-chem/arcann/actions/workflows/unittests_matrix.yml/badge.svg?branch=main)](https://github.com/arcann-chem/arcann/actions/workflows/unittests_matrix.yml) diff --git a/deepmd_iterative/__init__.py b/arcann_training/__init__.py similarity index 100% rename from deepmd_iterative/__init__.py rename to arcann_training/__init__.py diff --git a/deepmd_iterative/__main__.py b/arcann_training/__main__.py similarity index 91% rename from deepmd_iterative/__main__.py rename to arcann_training/__main__.py index 73e4996..ba29b66 100644 --- a/deepmd_iterative/__main__.py +++ b/arcann_training/__main__.py @@ -1,12 +1,12 @@ """ #----------------------------------------------------------------------------------------------------# # ArcaNN: Automatic training of Reactive Chemical Architecture with Neural Networks # -# Copyright 2023 ArcaNN developers group # +# Copyright 2022-2024 ArcaNN developers group # # # # SPDX-License-Identifier: AGPL-3.0-only # #----------------------------------------------------------------------------------------------------# Created: 2022/01/01 -Last modified: 2024/05/01 +Last modified: 2024/05/15 """ # Standard library modules @@ -17,7 +17,7 @@ from pathlib import Path # Local imports -from deepmd_iterative.common.logging import setup_logging +from arcann_training.common.logging import setup_logging # Parsing parser = argparse.ArgumentParser(description="Deepmd iterative program suite") @@ -41,7 +41,7 @@ # Step/Phase name step_name: str = args.step_name phase_name: str = args.phase_name - submodule_name: str = f"deepmd_iterative.{step_name}.{phase_name}" + submodule_name: str = f"arcann_training.{step_name}.{phase_name}" # Input input_fn: str = args.input @@ -57,7 +57,7 @@ # Start arcann_logger.info(f"-" * 88) arcann_logger.info(f"-" * 88) - arcann_logger.info(f"DEEPMD ITERATIVE PROGRAM SUITE") + arcann_logger.info(f"ARCANN TRAINING PROGRAM SUITE") arcann_logger.info(f"Launching: {step_name.capitalize()} - {phase_name.capitalize()}") arcann_logger.info(f"-" * 88) arcann_logger.info(f"-" * 88) diff --git a/deepmd_iterative/assets/__init__.py b/arcann_training/assets/__init__.py similarity index 100% rename from deepmd_iterative/assets/__init__.py rename to arcann_training/assets/__init__.py diff --git a/deepmd_iterative/assets/default_config.json b/arcann_training/assets/default_config.json similarity index 100% rename from deepmd_iterative/assets/default_config.json rename to arcann_training/assets/default_config.json diff --git a/deepmd_iterative/assets/elements.json b/arcann_training/assets/elements.json similarity index 100% rename from deepmd_iterative/assets/elements.json rename to arcann_training/assets/elements.json diff --git a/deepmd_iterative/assets/others/__init__.py b/arcann_training/assets/others/__init__.py similarity index 100% rename from deepmd_iterative/assets/others/__init__.py rename to arcann_training/assets/others/__init__.py diff --git a/deepmd_iterative/assets/others/lammps_rerun.in b/arcann_training/assets/others/lammps_rerun.in similarity index 100% rename from deepmd_iterative/assets/others/lammps_rerun.in rename to arcann_training/assets/others/lammps_rerun.in diff --git a/deepmd_iterative/assets/others/vmd_dcd_selection_index.tcl b/arcann_training/assets/others/vmd_dcd_selection_index.tcl similarity index 90% rename from deepmd_iterative/assets/others/vmd_dcd_selection_index.tcl rename to arcann_training/assets/others/vmd_dcd_selection_index.tcl index d31aa0e..35961e0 100644 --- a/deepmd_iterative/assets/others/vmd_dcd_selection_index.tcl +++ b/arcann_training/assets/others/vmd_dcd_selection_index.tcl @@ -1,11 +1,11 @@ #----------------------------------------------------------------------------------------------------# # ArcaNN: Automatic training of Reactive Chemical Architecture with Neural Networks # -# Copyright 2023 ArcaNN developers group # +# Copyright 2022-2024 ArcaNN developers group # # # # SPDX-License-Identifier: AGPL-3.0-only # #----------------------------------------------------------------------------------------------------# # Created: 2022/01/01 -# Last modified: 2023/08/16 +# Last modified: 2024/05/15 # Load PDB file and clear all existing animations mol new _R_PDB_FILE_ diff --git a/deepmd_iterative/assets/others/vmd_xyz_selection_index.tcl b/arcann_training/assets/others/vmd_xyz_selection_index.tcl similarity index 90% rename from deepmd_iterative/assets/others/vmd_xyz_selection_index.tcl rename to arcann_training/assets/others/vmd_xyz_selection_index.tcl index e63c481..fc26ffb 100644 --- a/deepmd_iterative/assets/others/vmd_xyz_selection_index.tcl +++ b/arcann_training/assets/others/vmd_xyz_selection_index.tcl @@ -1,11 +1,11 @@ #----------------------------------------------------------------------------------------------------# # ArcaNN: Automatic training of Reactive Chemical Architecture with Neural Networks # -# Copyright 2023 ArcaNN developers group # +# Copyright 2022-2024 ArcaNN developers group # # # # SPDX-License-Identifier: AGPL-3.0-only # #----------------------------------------------------------------------------------------------------# # Created: 2022/01/01 -# Last modified: 2023/08/16 +# Last modified: 2024/05/15 # Load PDB file and clear all existing animations mol new _R_PDB_FILE_ diff --git a/deepmd_iterative/common/__init__.py b/arcann_training/common/__init__.py similarity index 100% rename from deepmd_iterative/common/__init__.py rename to arcann_training/common/__init__.py diff --git a/deepmd_iterative/common/check.py b/arcann_training/common/check.py similarity index 97% rename from deepmd_iterative/common/check.py rename to arcann_training/common/check.py index af872ad..a5455c7 100644 --- a/deepmd_iterative/common/check.py +++ b/arcann_training/common/check.py @@ -1,12 +1,12 @@ """ #----------------------------------------------------------------------------------------------------# # ArcaNN: Automatic training of Reactive Chemical Architecture with Neural Networks # -# Copyright 2023 ArcaNN developers group # +# Copyright 2022-2024 ArcaNN developers group # # # # SPDX-License-Identifier: AGPL-3.0-only # #----------------------------------------------------------------------------------------------------# Created: 2022/01/01 -Last modified: 2024/05/01 +Last modified: 2024/05/15 This module contains functions for checking the availability of certain commands on the system, as well as a function for validating the current working directory during the execution of a specific step. @@ -31,7 +31,7 @@ from pathlib import Path # Local imports -from deepmd_iterative.common.utils import catch_errors_decorator +from arcann_training.common.utils import catch_errors_decorator # Unittested diff --git a/deepmd_iterative/common/filesystem.py b/arcann_training/common/filesystem.py similarity index 97% rename from deepmd_iterative/common/filesystem.py rename to arcann_training/common/filesystem.py index 41593bd..9c32eee 100644 --- a/deepmd_iterative/common/filesystem.py +++ b/arcann_training/common/filesystem.py @@ -1,12 +1,12 @@ """ #----------------------------------------------------------------------------------------------------# # ArcaNN: Automatic training of Reactive Chemical Architecture with Neural Networks # -# Copyright 2023 ArcaNN developers group # +# Copyright 2022-2024 ArcaNN developers group # # # # SPDX-License-Identifier: AGPL-3.0-only # #----------------------------------------------------------------------------------------------------# Created: 2022/01/01 -Last modified: 2024/05/01 +Last modified: 2024/05/15 The filesystem module provides functions to handle file and directory management @@ -42,7 +42,7 @@ from pathlib import Path # Local imports -from deepmd_iterative.common.utils import catch_errors_decorator +from arcann_training.common.utils import catch_errors_decorator # Unittested diff --git a/deepmd_iterative/common/ipi.py b/arcann_training/common/ipi.py similarity index 91% rename from deepmd_iterative/common/ipi.py rename to arcann_training/common/ipi.py index 47feb5d..ca9812f 100644 --- a/deepmd_iterative/common/ipi.py +++ b/arcann_training/common/ipi.py @@ -1,12 +1,12 @@ """ #----------------------------------------------------------------------------------------------------# # ArcaNN: Automatic training of Reactive Chemical Architecture with Neural Networks # -# Copyright 2023 ArcaNN developers group # +# Copyright 2022-2024 ArcaNN developers group # # # # SPDX-License-Identifier: AGPL-3.0-only # #----------------------------------------------------------------------------------------------------# Created: 2022/01/01 -Last modified: 2024/03/31 +Last modified: 2024/05/15 The ipi module provides functions to manipulate i-PI data (as XML tree). @@ -22,7 +22,7 @@ import xml.etree.ElementTree as ET # Local imports -from deepmd_iterative.common.utils import catch_errors_decorator +from arcann_training.common.utils import catch_errors_decorator # Unittested diff --git a/deepmd_iterative/common/json.py b/arcann_training/common/json.py similarity index 98% rename from deepmd_iterative/common/json.py rename to arcann_training/common/json.py index 12197f6..a1f0eb0 100644 --- a/deepmd_iterative/common/json.py +++ b/arcann_training/common/json.py @@ -1,12 +1,12 @@ """ #----------------------------------------------------------------------------------------------------# # ArcaNN: Automatic training of Reactive Chemical Architecture with Neural Networks # -# Copyright 2023 ArcaNN developers group # +# Copyright 2022-2024 ArcaNN developers group # # # # SPDX-License-Identifier: AGPL-3.0-only # #----------------------------------------------------------------------------------------------------# Created: 2022/01/01 -Last modified: 2024/05/01 +Last modified: 2024/05/15 The json module provides functions to manipulate JSON data (as dict). @@ -45,7 +45,7 @@ # Local imports -from deepmd_iterative.common.utils import catch_errors_decorator +from arcann_training.common.utils import catch_errors_decorator # Unittested diff --git a/deepmd_iterative/common/lammps.py b/arcann_training/common/lammps.py similarity index 95% rename from deepmd_iterative/common/lammps.py rename to arcann_training/common/lammps.py index c768b06..26454d2 100644 --- a/deepmd_iterative/common/lammps.py +++ b/arcann_training/common/lammps.py @@ -1,12 +1,12 @@ """ #----------------------------------------------------------------------------------------------------# # ArcaNN: Automatic training of Reactive Chemical Architecture with Neural Networks # -# Copyright 2023 ArcaNN developers group # +# Copyright 2022-2024 ArcaNN developers group # # # # SPDX-License-Identifier: AGPL-3.0-only # #----------------------------------------------------------------------------------------------------# Created: 2022/01/01 -Last modified: 2024/04/01 +Last modified: 2024/05/15 The lammps module provides functions to manipulate LAMMPS data (as list of strings). @@ -26,8 +26,8 @@ import numpy as np # Local imports -from deepmd_iterative.common.utils import catch_errors_decorator -from deepmd_iterative.common.list import textfile_to_string_list +from arcann_training.common.utils import catch_errors_decorator +from arcann_training.common.list import textfile_to_string_list # Unittested diff --git a/deepmd_iterative/common/list.py b/arcann_training/common/list.py similarity index 97% rename from deepmd_iterative/common/list.py rename to arcann_training/common/list.py index 2feeebb..4d7372e 100644 --- a/deepmd_iterative/common/list.py +++ b/arcann_training/common/list.py @@ -1,12 +1,12 @@ """ #----------------------------------------------------------------------------------------------------# # ArcaNN: Automatic training of Reactive Chemical Architecture with Neural Networks # -# Copyright 2023 ArcaNN developers group # +# Copyright 2022-2024 ArcaNN developers group # # # # SPDX-License-Identifier: AGPL-3.0-only # #----------------------------------------------------------------------------------------------------# Created: 2022/01/01 -Last modified: 2024/03/31 +Last modified: 2024/05/15 The utils module provides functions to manipulate lists. @@ -32,7 +32,7 @@ from typing import List # Local imports -from deepmd_iterative.common.utils import catch_errors_decorator +from arcann_training.common.utils import catch_errors_decorator # Unittested diff --git a/deepmd_iterative/common/logging.py b/arcann_training/common/logging.py similarity index 93% rename from deepmd_iterative/common/logging.py rename to arcann_training/common/logging.py index 1e9c539..5020ce2 100644 --- a/deepmd_iterative/common/logging.py +++ b/arcann_training/common/logging.py @@ -1,12 +1,12 @@ """ #----------------------------------------------------------------------------------------------------# # ArcaNN: Automatic training of Reactive Chemical Architecture with Neural Networks # -# Copyright 2023 ArcaNN developers group # +# Copyright 2022-2024 ArcaNN developers group # # # # SPDX-License-Identifier: AGPL-3.0-only # #----------------------------------------------------------------------------------------------------# Created: 2024/05/01 -Last modified: 2024/05/01 +Last modified: 2024/05/15 """ from typing import Dict @@ -49,7 +49,7 @@ def setup_logging(verbose: int = 0) -> Dict: 'class': 'logging.FileHandler', 'level': 'INFO', 'formatter': 'simple_file', - 'filename': 'arcann.log', + 'filename': 'arcann_training.log', 'mode': 'a', # Append mode }, }, diff --git a/deepmd_iterative/common/machine.py b/arcann_training/common/machine.py similarity index 98% rename from deepmd_iterative/common/machine.py rename to arcann_training/common/machine.py index 8058184..cc4ee8d 100644 --- a/deepmd_iterative/common/machine.py +++ b/arcann_training/common/machine.py @@ -1,12 +1,12 @@ """ #----------------------------------------------------------------------------------------------------# # ArcaNN: Automatic training of Reactive Chemical Architecture with Neural Networks # -# Copyright 2023 ArcaNN developers group # +# Copyright 2022-2024 ArcaNN developers group # # # # SPDX-License-Identifier: AGPL-3.0-only # #----------------------------------------------------------------------------------------------------# Created: 2022/01/01 -Last modified: 2024/05/01 +Last modified: 2024/05/15 The machine module provides functions for machine operations. @@ -39,8 +39,8 @@ from typing import Any, Dict, List, Tuple, Union # Local imports -from deepmd_iterative.common.utils import catch_errors_decorator -from deepmd_iterative.common.json import load_json_file +from arcann_training.common.utils import catch_errors_decorator +from arcann_training.common.json import load_json_file # Unittested diff --git a/deepmd_iterative/common/parsing_labeling.py b/arcann_training/common/parsing_labeling.py similarity index 97% rename from deepmd_iterative/common/parsing_labeling.py rename to arcann_training/common/parsing_labeling.py index 564419f..0d0ffbc 100644 --- a/deepmd_iterative/common/parsing_labeling.py +++ b/arcann_training/common/parsing_labeling.py @@ -1,12 +1,12 @@ """ #----------------------------------------------------------------------------------------------------# # ArcaNN: Automatic training of Reactive Chemical Architecture with Neural Networks # -# Copyright 2023 ArcaNN developers group # +# Copyright 2022-2024 ArcaNN developers group # # # # SPDX-License-Identifier: AGPL-3.0-only # #----------------------------------------------------------------------------------------------------# Created: 2024/03/01 -Last modified: 2024/05/14 +Last modified: 2024/05/15 """ # TODO: Homogenize the docstrings for this module @@ -19,7 +19,7 @@ import numpy as np # Local imports -from deepmd_iterative.common.utils import catch_errors_decorator +from arcann_training.common.utils import catch_errors_decorator # TODO: Add tests for this function diff --git a/deepmd_iterative/common/plumed.py b/arcann_training/common/plumed.py similarity index 92% rename from deepmd_iterative/common/plumed.py rename to arcann_training/common/plumed.py index 7299072..7a471dd 100644 --- a/deepmd_iterative/common/plumed.py +++ b/arcann_training/common/plumed.py @@ -1,12 +1,12 @@ """ #----------------------------------------------------------------------------------------------------# # ArcaNN: Automatic training of Reactive Chemical Architecture with Neural Networks # -# Copyright 2023 ArcaNN developers group # +# Copyright 2022-2024 ArcaNN developers group # # # # SPDX-License-Identifier: AGPL-3.0-only # #----------------------------------------------------------------------------------------------------# Created: 2022/01/01 -Last modified: 2024/03/31 +Last modified: 2024/05/15 The plumed module provides functions to manipulate PLUMED data (as list of strings). @@ -23,7 +23,7 @@ from typing import List, Tuple, Union # Local imports -from deepmd_iterative.common.utils import catch_errors_decorator +from arcann_training.common.utils import catch_errors_decorator # TODO: Add tests for this function diff --git a/deepmd_iterative/common/slurm.py b/arcann_training/common/slurm.py similarity index 95% rename from deepmd_iterative/common/slurm.py rename to arcann_training/common/slurm.py index 6e0edc3..a8cdcb7 100644 --- a/deepmd_iterative/common/slurm.py +++ b/arcann_training/common/slurm.py @@ -1,12 +1,12 @@ """ #----------------------------------------------------------------------------------------------------# # ArcaNN: Automatic training of Reactive Chemical Architecture with Neural Networks # -# Copyright 2023 ArcaNN developers group # +# Copyright 2022-2024 ArcaNN developers group # # # # SPDX-License-Identifier: AGPL-3.0-only # #----------------------------------------------------------------------------------------------------# Created: 2022/01/01 -Last modified: 2024/05/01 +Last modified: 2024/05/15 The slurm module provides functions to manipulate SLURM data (as list of strings). @@ -24,11 +24,11 @@ from typing import Dict, List # Local imports -from deepmd_iterative.common.utils import ( +from arcann_training.common.utils import ( catch_errors_decorator, convert_seconds_to_hh_mm_ss, ) -from deepmd_iterative.common.list import ( +from arcann_training.common.list import ( exclude_substring_from_string_list, replace_substring_in_string_list, ) diff --git a/deepmd_iterative/common/utils.py b/arcann_training/common/utils.py similarity index 96% rename from deepmd_iterative/common/utils.py rename to arcann_training/common/utils.py index 346f16b..c2c2f97 100644 --- a/deepmd_iterative/common/utils.py +++ b/arcann_training/common/utils.py @@ -1,12 +1,12 @@ """ #----------------------------------------------------------------------------------------------------# # ArcaNN: Automatic training of Reactive Chemical Architecture with Neural Networks # -# Copyright 2023 ArcaNN developers group # +# Copyright 2022-2024 ArcaNN developers group # # # # SPDX-License-Identifier: AGPL-3.0-only # #----------------------------------------------------------------------------------------------------# Created: 2022/01/01 -Last modified: 2024/05/01 +Last modified: 2024/05/15 Utility module providing helper functions. diff --git a/deepmd_iterative/common/xml.py b/arcann_training/common/xml.py similarity index 95% rename from deepmd_iterative/common/xml.py rename to arcann_training/common/xml.py index dacf970..313f167 100644 --- a/deepmd_iterative/common/xml.py +++ b/arcann_training/common/xml.py @@ -1,12 +1,12 @@ """ #----------------------------------------------------------------------------------------------------# # ArcaNN: Automatic training of Reactive Chemical Architecture with Neural Networks # -# Copyright 2023 ArcaNN developers group # +# Copyright 2022-2024 ArcaNN developers group # # # # SPDX-License-Identifier: AGPL-3.0-only # #----------------------------------------------------------------------------------------------------# Created: 2022/01/01 -Last modified: 2024/03/31 +Last modified: 2024/05/15 The xml module provides functions to manipulate XML data (as XML tree / list of strings). @@ -34,7 +34,7 @@ from xml.dom import minidom # Local imports -from deepmd_iterative.common.utils import catch_errors_decorator +from arcann_training.common.utils import catch_errors_decorator # Unittested diff --git a/deepmd_iterative/common/xyz.py b/arcann_training/common/xyz.py similarity index 98% rename from deepmd_iterative/common/xyz.py rename to arcann_training/common/xyz.py index ee320a7..4da94fa 100644 --- a/deepmd_iterative/common/xyz.py +++ b/arcann_training/common/xyz.py @@ -1,12 +1,12 @@ """ #----------------------------------------------------------------------------------------------------# # ArcaNN: Automatic training of Reactive Chemical Architecture with Neural Networks # -# Copyright 2023 ArcaNN developers group # +# Copyright 2022-2024 ArcaNN developers group # # # # SPDX-License-Identifier: AGPL-3.0-only # #----------------------------------------------------------------------------------------------------# Created: 2022/01/01 -Last modified: 2024/04/29 +Last modified: 2024/05/15 The xyz module provides functions to manipulate XYZ data (as np.ndarray). @@ -33,7 +33,7 @@ import numpy as np # Local imports -from deepmd_iterative.common.utils import catch_errors_decorator +from arcann_training.common.utils import catch_errors_decorator # TODO: Add tests for this function diff --git a/deepmd_iterative/exploration/__init__.py b/arcann_training/exploration/__init__.py similarity index 100% rename from deepmd_iterative/exploration/__init__.py rename to arcann_training/exploration/__init__.py diff --git a/deepmd_iterative/exploration/check.py b/arcann_training/exploration/check.py similarity index 97% rename from deepmd_iterative/exploration/check.py rename to arcann_training/exploration/check.py index 0d580ea..717f6ea 100644 --- a/deepmd_iterative/exploration/check.py +++ b/arcann_training/exploration/check.py @@ -1,12 +1,12 @@ """ #----------------------------------------------------------------------------------------------------# # ArcaNN: Automatic training of Reactive Chemical Architecture with Neural Networks # -# Copyright 2023 ArcaNN developers group # +# Copyright 2022-2024 ArcaNN developers group # # # # SPDX-License-Identifier: AGPL-3.0-only # #----------------------------------------------------------------------------------------------------# Created: 2022/01/01 -Last modified: 2024/05/04 +Last modified: 2024/05/15 """ # Standard library modules @@ -19,9 +19,9 @@ import numpy as np # Local imports -from deepmd_iterative.common.json import load_json_file, write_json_file, get_key_in_dict, load_default_json_file, backup_and_overwrite_json_file -from deepmd_iterative.common.list import textfile_to_string_list -from deepmd_iterative.common.check import validate_step_folder, check_vmd, check_dcd_is_valid, check_nc_is_valid +from arcann_training.common.json import load_json_file, write_json_file, get_key_in_dict, load_default_json_file, backup_and_overwrite_json_file +from arcann_training.common.list import textfile_to_string_list +from arcann_training.common.check import validate_step_folder, check_vmd, check_dcd_is_valid, check_nc_is_valid def main( diff --git a/deepmd_iterative/exploration/clean.py b/arcann_training/exploration/clean.py similarity index 94% rename from deepmd_iterative/exploration/clean.py rename to arcann_training/exploration/clean.py index 1d85bd2..de3e582 100644 --- a/deepmd_iterative/exploration/clean.py +++ b/arcann_training/exploration/clean.py @@ -1,12 +1,12 @@ """ #----------------------------------------------------------------------------------------------------# # ArcaNN: Automatic training of Reactive Chemical Architecture with Neural Networks # -# Copyright 2023 ArcaNN developers group # +# Copyright 2022-2024 ArcaNN developers group # # # # SPDX-License-Identifier: AGPL-3.0-only # #----------------------------------------------------------------------------------------------------# Created: 2022/01/01 -Last modified: 2024/05/04 +Last modified: 2024/05/15 """ # Standard library modules @@ -16,10 +16,10 @@ import subprocess # Local imports -from deepmd_iterative.common.check import validate_step_folder -from deepmd_iterative.common.filesystem import change_directory, remove_file, remove_files_matching_glob, remove_all_symlink -from deepmd_iterative.common.list import string_list_to_textfile -from deepmd_iterative.common.json import load_json_file +from arcann_training.common.check import validate_step_folder +from arcann_training.common.filesystem import change_directory, remove_file, remove_files_matching_glob, remove_all_symlink +from arcann_training.common.list import string_list_to_textfile +from arcann_training.common.json import load_json_file def main( diff --git a/deepmd_iterative/exploration/deviate.py b/arcann_training/exploration/deviate.py similarity index 98% rename from deepmd_iterative/exploration/deviate.py rename to arcann_training/exploration/deviate.py index f801e00..5c219ba 100644 --- a/deepmd_iterative/exploration/deviate.py +++ b/arcann_training/exploration/deviate.py @@ -1,12 +1,12 @@ """ #----------------------------------------------------------------------------------------------------# # ArcaNN: Automatic training of Reactive Chemical Architecture with Neural Networks # -# Copyright 2023 ArcaNN developers group # +# Copyright 2022-2024 ArcaNN developers group # # # # SPDX-License-Identifier: AGPL-3.0-only # #----------------------------------------------------------------------------------------------------# Created: 2022/01/01 -Last modified: 2024/05/04 +Last modified: 2024/05/15 """ # Standard library modules @@ -18,10 +18,10 @@ import numpy as np # Local imports -from deepmd_iterative.common.json import load_json_file, write_json_file, load_default_json_file, backup_and_overwrite_json_file -from deepmd_iterative.common.check import validate_step_folder -from deepmd_iterative.exploration.utils import get_last_frame_number, generate_input_exploration_deviation_json, get_system_deviation -from deepmd_iterative.common.xyz import parse_xyz_trajectory_file +from arcann_training.common.json import load_json_file, write_json_file, load_default_json_file, backup_and_overwrite_json_file +from arcann_training.common.check import validate_step_folder +from arcann_training.exploration.utils import get_last_frame_number, generate_input_exploration_deviation_json, get_system_deviation +from arcann_training.common.xyz import parse_xyz_trajectory_file def main( current_step: str, diff --git a/deepmd_iterative/exploration/extract.py b/arcann_training/exploration/extract.py similarity index 97% rename from deepmd_iterative/exploration/extract.py rename to arcann_training/exploration/extract.py index a120a79..68b0e1c 100644 --- a/deepmd_iterative/exploration/extract.py +++ b/arcann_training/exploration/extract.py @@ -1,12 +1,12 @@ """ #----------------------------------------------------------------------------------------------------# # ArcaNN: Automatic training of Reactive Chemical Architecture with Neural Networks # -# Copyright 2023 ArcaNN developers group # +# Copyright 2022-2024 ArcaNN developers group # # # # SPDX-License-Identifier: AGPL-3.0-only # #----------------------------------------------------------------------------------------------------# Created: 2022/01/01 -Last modified: 2024/05/04 +Last modified: 2024/05/15 """ # Standard library modules @@ -20,12 +20,12 @@ import numpy as np # Local imports -from deepmd_iterative.common.json import load_json_file, write_json_file, get_key_in_dict, load_default_json_file, backup_and_overwrite_json_file -from deepmd_iterative.common.filesystem import check_file_existence, remove_file, remove_files_matching_glob -from deepmd_iterative.common.list import replace_substring_in_string_list, string_list_to_textfile, textfile_to_string_list -from deepmd_iterative.common.check import validate_step_folder, check_atomsk, check_vmd -from deepmd_iterative.exploration.utils import generate_input_exploration_disturbed_json, get_system_disturb -from deepmd_iterative.common.xyz import parse_xyz_trajectory_file, write_xyz_frame +from arcann_training.common.json import load_json_file, write_json_file, get_key_in_dict, load_default_json_file, backup_and_overwrite_json_file +from arcann_training.common.filesystem import check_file_existence, remove_file, remove_files_matching_glob +from arcann_training.common.list import replace_substring_in_string_list, string_list_to_textfile, textfile_to_string_list +from arcann_training.common.check import validate_step_folder, check_atomsk, check_vmd +from arcann_training.exploration.utils import generate_input_exploration_disturbed_json, get_system_disturb +from arcann_training.common.xyz import parse_xyz_trajectory_file, write_xyz_frame def main( current_step: str, diff --git a/deepmd_iterative/exploration/launch.py b/arcann_training/exploration/launch.py similarity index 94% rename from deepmd_iterative/exploration/launch.py rename to arcann_training/exploration/launch.py index 18498e5..e18a555 100644 --- a/deepmd_iterative/exploration/launch.py +++ b/arcann_training/exploration/launch.py @@ -1,12 +1,12 @@ """ #----------------------------------------------------------------------------------------------------# # ArcaNN: Automatic training of Reactive Chemical Architecture with Neural Networks # -# Copyright 2023 ArcaNN developers group # +# Copyright 2022-2024 ArcaNN developers group # # # # SPDX-License-Identifier: AGPL-3.0-only # #----------------------------------------------------------------------------------------------------# Created: 2022/01/01 -Last modified: 2024/05/04 +Last modified: 2024/05/15 """ # Standard library modules @@ -16,9 +16,9 @@ import subprocess # Local imports -from deepmd_iterative.common.check import validate_step_folder -from deepmd_iterative.common.json import load_json_file, write_json_file -from deepmd_iterative.common.machine import assert_same_machine, get_machine_spec_for_step +from arcann_training.common.check import validate_step_folder +from arcann_training.common.json import load_json_file, write_json_file +from arcann_training.common.machine import assert_same_machine, get_machine_spec_for_step def main( diff --git a/deepmd_iterative/exploration/prepare.py b/arcann_training/exploration/prepare.py similarity index 97% rename from deepmd_iterative/exploration/prepare.py rename to arcann_training/exploration/prepare.py index 067409a..10f3447 100644 --- a/deepmd_iterative/exploration/prepare.py +++ b/arcann_training/exploration/prepare.py @@ -1,12 +1,12 @@ """ #----------------------------------------------------------------------------------------------------# # ArcaNN: Automatic training of Reactive Chemical Architecture with Neural Networks # -# Copyright 2023 ArcaNN developers group # +# Copyright 2022-2024 ArcaNN developers group # # # # SPDX-License-Identifier: AGPL-3.0-only # #----------------------------------------------------------------------------------------------------# Created: 2022/01/01 -Last modified: 2024/05/06 +Last modified: 2024/05/15 """ # Standard library modules @@ -23,16 +23,16 @@ import yaml # Local imports -from deepmd_iterative.common.check import validate_step_folder, check_atomsk -from deepmd_iterative.exploration.utils import generate_starting_points, create_models_list, update_system_nb_steps_factor, get_system_exploration, generate_input_exploration_json -from deepmd_iterative.common.ipi import get_temperature_from_ipi_xml -from deepmd_iterative.common.json import backup_and_overwrite_json_file, get_key_in_dict, load_default_json_file, load_json_file, write_json_file -from deepmd_iterative.common.list import replace_substring_in_string_list, string_list_to_textfile, textfile_to_string_list -from deepmd_iterative.common.lammps import read_lammps_data -from deepmd_iterative.common.machine import get_machine_keyword, get_machine_spec_for_step -from deepmd_iterative.common.plumed import analyze_plumed_file_for_movres -from deepmd_iterative.common.slurm import replace_in_slurm_file_general -from deepmd_iterative.common.xml import string_list_to_xml, xml_to_string_list, read_xml_file, write_xml_file +from arcann_training.common.check import validate_step_folder, check_atomsk +from arcann_training.exploration.utils import generate_starting_points, create_models_list, update_system_nb_steps_factor, get_system_exploration, generate_input_exploration_json +from arcann_training.common.ipi import get_temperature_from_ipi_xml +from arcann_training.common.json import backup_and_overwrite_json_file, get_key_in_dict, load_default_json_file, load_json_file, write_json_file +from arcann_training.common.list import replace_substring_in_string_list, string_list_to_textfile, textfile_to_string_list +from arcann_training.common.lammps import read_lammps_data +from arcann_training.common.machine import get_machine_keyword, get_machine_spec_for_step +from arcann_training.common.plumed import analyze_plumed_file_for_movres +from arcann_training.common.slurm import replace_in_slurm_file_general +from arcann_training.common.xml import string_list_to_xml, xml_to_string_list, read_xml_file, write_xml_file def main( diff --git a/deepmd_iterative/exploration/utils.py b/arcann_training/exploration/utils.py similarity index 99% rename from deepmd_iterative/exploration/utils.py rename to arcann_training/exploration/utils.py index 1723811..7a81773 100644 --- a/deepmd_iterative/exploration/utils.py +++ b/arcann_training/exploration/utils.py @@ -1,12 +1,12 @@ """ #----------------------------------------------------------------------------------------------------# # ArcaNN: Automatic training of Reactive Chemical Architecture with Neural Networks # -# Copyright 2023 ArcaNN developers group # +# Copyright 2022-2024 ArcaNN developers group # # # # SPDX-License-Identifier: AGPL-3.0-only # #----------------------------------------------------------------------------------------------------# Created: 2022/01/01 -Last modified: 2024/05/06 +Last modified: 2024/05/15 Functions --------- @@ -53,8 +53,8 @@ import numpy as np # Local imports -from deepmd_iterative.common.utils import catch_errors_decorator -from deepmd_iterative.common.json import convert_control_to_input +from arcann_training.common.utils import catch_errors_decorator +from arcann_training.common.json import convert_control_to_input # TODO: Add tests for this function diff --git a/deepmd_iterative/initialization/__init__.py b/arcann_training/initialization/__init__.py similarity index 100% rename from deepmd_iterative/initialization/__init__.py rename to arcann_training/initialization/__init__.py diff --git a/deepmd_iterative/initialization/start.py b/arcann_training/initialization/start.py similarity index 93% rename from deepmd_iterative/initialization/start.py rename to arcann_training/initialization/start.py index eec6952..19e3eda 100644 --- a/deepmd_iterative/initialization/start.py +++ b/arcann_training/initialization/start.py @@ -1,12 +1,12 @@ """ #----------------------------------------------------------------------------------------------------# # ArcaNN: Automatic training of Reactive Chemical Architecture with Neural Networks # -# Copyright 2023 ArcaNN developers group # +# Copyright 2022-2024 ArcaNN developers group # # # # SPDX-License-Identifier: AGPL-3.0-only # #----------------------------------------------------------------------------------------------------# Created: 2022/01/01 -Last modified: 2024/05/01 +Last modified: 2024/05/15 """ # Standard library modules @@ -18,10 +18,10 @@ import numpy as np # Local imports -from deepmd_iterative.common.filesystem import check_directory, check_file_existence -from deepmd_iterative.common.json import backup_and_overwrite_json_file, load_default_json_file, load_json_file, write_json_file -from deepmd_iterative.initialization.utils import generate_main_json, check_properties_file, check_dptrain_properties, check_lmp_properties, check_typeraw_properties -from deepmd_iterative.common.utils import natural_sort_key +from arcann_training.common.filesystem import check_directory, check_file_existence +from arcann_training.common.json import backup_and_overwrite_json_file, load_default_json_file, load_json_file, write_json_file +from arcann_training.initialization.utils import generate_main_json, check_properties_file, check_dptrain_properties, check_lmp_properties, check_typeraw_properties +from arcann_training.common.utils import natural_sort_key # Main function diff --git a/deepmd_iterative/initialization/utils.py b/arcann_training/initialization/utils.py similarity index 97% rename from deepmd_iterative/initialization/utils.py rename to arcann_training/initialization/utils.py index a08822e..7baf21e 100644 --- a/deepmd_iterative/initialization/utils.py +++ b/arcann_training/initialization/utils.py @@ -1,12 +1,12 @@ """ #----------------------------------------------------------------------------------------------------# # ArcaNN: Automatic training of Reactive Chemical Architecture with Neural Networks # -# Copyright 2023 ArcaNN developers group # +# Copyright 2022-2024 ArcaNN developers group # # # # SPDX-License-Identifier: AGPL-3.0-only # #----------------------------------------------------------------------------------------------------# Created: 2022/01/01 -Last modified: 2024/05/04 +Last modified: 2024/05/15 Functions --------- @@ -33,9 +33,9 @@ import numpy as np # Local imports -from deepmd_iterative.common.utils import catch_errors_decorator -from deepmd_iterative.common.lammps import read_lammps_data -from deepmd_iterative.common.json import load_json_file +from arcann_training.common.utils import catch_errors_decorator +from arcann_training.common.lammps import read_lammps_data +from arcann_training.common.json import load_json_file # Unittested diff --git a/deepmd_iterative/labeling/__init__.py b/arcann_training/labeling/__init__.py similarity index 100% rename from deepmd_iterative/labeling/__init__.py rename to arcann_training/labeling/__init__.py diff --git a/deepmd_iterative/labeling/check.py b/arcann_training/labeling/check.py similarity index 97% rename from deepmd_iterative/labeling/check.py rename to arcann_training/labeling/check.py index 3eabb19..fd60ae9 100644 --- a/deepmd_iterative/labeling/check.py +++ b/arcann_training/labeling/check.py @@ -1,12 +1,12 @@ """ #----------------------------------------------------------------------------------------------------# # ArcaNN: Automatic training of Reactive Chemical Architecture with Neural Networks # -# Copyright 2023 ArcaNN developers group # +# Copyright 2022-2024 ArcaNN developers group # # # # SPDX-License-Identifier: AGPL-3.0-only # #----------------------------------------------------------------------------------------------------# Created: 2022/01/01 -Last modified: 2024/05/04 +Last modified: 2024/05/15 """ # Standard library modules @@ -16,10 +16,10 @@ import re # Local imports -from deepmd_iterative.common.json import load_json_file, write_json_file -from deepmd_iterative.common.list import textfile_to_string_list, string_list_to_textfile -from deepmd_iterative.common.filesystem import remove_file -from deepmd_iterative.common.check import validate_step_folder +from arcann_training.common.json import load_json_file, write_json_file +from arcann_training.common.list import textfile_to_string_list, string_list_to_textfile +from arcann_training.common.filesystem import remove_file +from arcann_training.common.check import validate_step_folder def main( diff --git a/deepmd_iterative/labeling/clean.py b/arcann_training/labeling/clean.py similarity index 94% rename from deepmd_iterative/labeling/clean.py rename to arcann_training/labeling/clean.py index b7000c7..b0fb2f5 100644 --- a/deepmd_iterative/labeling/clean.py +++ b/arcann_training/labeling/clean.py @@ -1,12 +1,12 @@ """ #----------------------------------------------------------------------------------------------------# # ArcaNN: Automatic training of Reactive Chemical Architecture with Neural Networks # -# Copyright 2023 ArcaNN developers group # +# Copyright 2022-2024 ArcaNN developers group # # # # SPDX-License-Identifier: AGPL-3.0-only # #----------------------------------------------------------------------------------------------------# Created: 2022/01/01 -Last modified: 2024/05/04 +Last modified: 2024/05/15 """ # Standard library modules @@ -16,10 +16,10 @@ import subprocess # Local imports -from deepmd_iterative.common.check import validate_step_folder -from deepmd_iterative.common.filesystem import remove_file, remove_files_matching_glob, remove_all_symlink -from deepmd_iterative.common.list import string_list_to_textfile -from deepmd_iterative.common.json import load_json_file +from arcann_training.common.check import validate_step_folder +from arcann_training.common.filesystem import remove_file, remove_files_matching_glob, remove_all_symlink +from arcann_training.common.list import string_list_to_textfile +from arcann_training.common.json import load_json_file def main( diff --git a/deepmd_iterative/labeling/extract.py b/arcann_training/labeling/extract.py similarity index 97% rename from deepmd_iterative/labeling/extract.py rename to arcann_training/labeling/extract.py index fb98ccf..7af1bad 100644 --- a/deepmd_iterative/labeling/extract.py +++ b/arcann_training/labeling/extract.py @@ -1,12 +1,12 @@ """ #----------------------------------------------------------------------------------------------------# # ArcaNN: Automatic training of Reactive Chemical Architecture with Neural Networks # -# Copyright 2023 ArcaNN developers group # +# Copyright 2022-2024 ArcaNN developers group # # # # SPDX-License-Identifier: AGPL-3.0-only # #----------------------------------------------------------------------------------------------------# Created: 2022/01/01 -Last modified: 2024/05/05 +Last modified: 2024/05/15 """ # Standard library modules @@ -19,11 +19,11 @@ import numpy as np # Local imports -from deepmd_iterative.common.json import load_json_file, write_json_file -from deepmd_iterative.common.list import textfile_to_string_list, string_list_to_textfile -from deepmd_iterative.common.filesystem import check_file_existence -from deepmd_iterative.common.parsing_labeling import extract_and_convert_energy, extract_and_convert_forces, extract_and_convert_virial, extract_and_convert_wannier, extract_and_convert_box_volume, extract_and_convert_coordinates -from deepmd_iterative.common.check import validate_step_folder +from arcann_training.common.json import load_json_file, write_json_file +from arcann_training.common.list import textfile_to_string_list, string_list_to_textfile +from arcann_training.common.filesystem import check_file_existence +from arcann_training.common.parsing_labeling import extract_and_convert_energy, extract_and_convert_forces, extract_and_convert_virial, extract_and_convert_wannier, extract_and_convert_box_volume, extract_and_convert_coordinates +from arcann_training.common.check import validate_step_folder # Import constants try: diff --git a/deepmd_iterative/labeling/launch.py b/arcann_training/labeling/launch.py similarity index 94% rename from deepmd_iterative/labeling/launch.py rename to arcann_training/labeling/launch.py index 5140a28..05b9da5 100644 --- a/deepmd_iterative/labeling/launch.py +++ b/arcann_training/labeling/launch.py @@ -1,12 +1,12 @@ """ #----------------------------------------------------------------------------------------------------# # ArcaNN: Automatic training of Reactive Chemical Architecture with Neural Networks # -# Copyright 2023 ArcaNN developers group # +# Copyright 2022-2024 ArcaNN developers group # # # # SPDX-License-Identifier: AGPL-3.0-only # #----------------------------------------------------------------------------------------------------# Created: 2022/01/01 -Last modified: 2024/05/04 +Last modified: 2024/05/15 """ # Standard library modules @@ -16,10 +16,10 @@ import subprocess # Local imports -from deepmd_iterative.common.check import validate_step_folder -from deepmd_iterative.common.filesystem import change_directory -from deepmd_iterative.common.json import load_json_file, write_json_file -from deepmd_iterative.common.machine import assert_same_machine, get_machine_spec_for_step +from arcann_training.common.check import validate_step_folder +from arcann_training.common.filesystem import change_directory +from arcann_training.common.json import load_json_file, write_json_file +from arcann_training.common.machine import assert_same_machine, get_machine_spec_for_step def main( diff --git a/deepmd_iterative/labeling/prepare.py b/arcann_training/labeling/prepare.py similarity index 96% rename from deepmd_iterative/labeling/prepare.py rename to arcann_training/labeling/prepare.py index e94ee55..141f6a6 100644 --- a/deepmd_iterative/labeling/prepare.py +++ b/arcann_training/labeling/prepare.py @@ -1,12 +1,12 @@ """ #----------------------------------------------------------------------------------------------------# # ArcaNN: Automatic training of Reactive Chemical Architecture with Neural Networks # -# Copyright 2023 ArcaNN developers group # +# Copyright 2022-2024 ArcaNN developers group # # # # SPDX-License-Identifier: AGPL-3.0-only # #----------------------------------------------------------------------------------------------------# Created: 2022/01/01 -Last modified: 2024/05/04 +Last modified: 2024/05/15 """ # Standard library modules @@ -19,13 +19,13 @@ import numpy as np # Local imports -from deepmd_iterative.common.check import validate_step_folder -from deepmd_iterative.labeling.utils import generate_input_labeling_json, get_system_labeling -from deepmd_iterative.common.json import backup_and_overwrite_json_file, get_key_in_dict, load_default_json_file, load_json_file, write_json_file -from deepmd_iterative.common.list import replace_substring_in_string_list, string_list_to_textfile, textfile_to_string_list -from deepmd_iterative.common.machine import get_machine_keyword, get_machine_spec_for_step -from deepmd_iterative.common.slurm import replace_in_slurm_file_general -from deepmd_iterative.common.xyz import parse_xyz_trajectory_file, write_xyz_frame +from arcann_training.common.check import validate_step_folder +from arcann_training.labeling.utils import generate_input_labeling_json, get_system_labeling +from arcann_training.common.json import backup_and_overwrite_json_file, get_key_in_dict, load_default_json_file, load_json_file, write_json_file +from arcann_training.common.list import replace_substring_in_string_list, string_list_to_textfile, textfile_to_string_list +from arcann_training.common.machine import get_machine_keyword, get_machine_spec_for_step +from arcann_training.common.slurm import replace_in_slurm_file_general +from arcann_training.common.xyz import parse_xyz_trajectory_file, write_xyz_frame def main( @@ -186,8 +186,8 @@ def main( labeling_json["systems_auto"] = {} - job_array_params_file = {} - job_array_params_file[f"{labeling_program}"] = [f":SYSTEM:INDEX:{labeling_program_up}_INPUT_F1:{labeling_program_up}_INPUT_F2:{labeling_program_up}_WFRST_F:{labeling_program_up}_XYZ_F:NODES:MPI_PER_NODE:THREADS_PER_MPI:WALLTIME_S:"] + job_array_params_file = {f"{labeling_program}": [ + f":SYSTEM:INDEX:{labeling_program_up}_INPUT_F1:{labeling_program_up}_INPUT_F2:{labeling_program_up}_WFRST_F:{labeling_program_up}_XYZ_F:NODES:MPI_PER_NODE:THREADS_PER_MPI:WALLTIME_S:"]} # Get the list of systems to label to get the next one total_to_label = 0 diff --git a/deepmd_iterative/labeling/utils.py b/arcann_training/labeling/utils.py similarity index 96% rename from deepmd_iterative/labeling/utils.py rename to arcann_training/labeling/utils.py index a09255a..e372fe9 100644 --- a/deepmd_iterative/labeling/utils.py +++ b/arcann_training/labeling/utils.py @@ -1,12 +1,12 @@ """ #----------------------------------------------------------------------------------------------------# # ArcaNN: Automatic training of Reactive Chemical Architecture with Neural Networks # -# Copyright 2023 ArcaNN developers group # +# Copyright 2022-2024 ArcaNN developers group # # # # SPDX-License-Identifier: AGPL-3.0-only # #----------------------------------------------------------------------------------------------------# Created: 2022/01/01 -Last modified: 2024/05/04 +Last modified: 2024/05/15 Functions --------- @@ -22,8 +22,8 @@ from typing import Dict, List, Tuple # Local imports -from deepmd_iterative.common.utils import catch_errors_decorator -from deepmd_iterative.common.json import convert_control_to_input +from arcann_training.common.utils import catch_errors_decorator +from arcann_training.common.json import convert_control_to_input # TODO: Add tests for this function diff --git a/deepmd_iterative/test/__init__.py b/arcann_training/test/__init__.py similarity index 100% rename from deepmd_iterative/test/__init__.py rename to arcann_training/test/__init__.py diff --git a/deepmd_iterative/test/check.py b/arcann_training/test/check.py similarity index 95% rename from deepmd_iterative/test/check.py rename to arcann_training/test/check.py index 0fa6c48..3cb2155 100644 --- a/deepmd_iterative/test/check.py +++ b/arcann_training/test/check.py @@ -1,12 +1,12 @@ """ #----------------------------------------------------------------------------------------------------# # ArcaNN: Automatic training of Reactive Chemical Architecture with Neural Networks # -# Copyright 2023 ArcaNN developers group # +# Copyright 2022-2024 ArcaNN developers group # # # # SPDX-License-Identifier: AGPL-3.0-only # #----------------------------------------------------------------------------------------------------# Created: 2022/01/01 -Last modified: 2024/05/04 +Last modified: 2024/05/15 """ # Standard library modules @@ -19,9 +19,9 @@ import numpy as np # Local imports -from deepmd_iterative.common.check import validate_step_folder -from deepmd_iterative.common.list import textfile_to_string_list -from deepmd_iterative.common.json import load_json_file, write_json_file +from arcann_training.common.check import validate_step_folder +from arcann_training.common.list import textfile_to_string_list +from arcann_training.common.json import load_json_file, write_json_file def main( diff --git a/deepmd_iterative/test/clean.py b/arcann_training/test/clean.py similarity index 93% rename from deepmd_iterative/test/clean.py rename to arcann_training/test/clean.py index af2ac60..bc1a5eb 100644 --- a/deepmd_iterative/test/clean.py +++ b/arcann_training/test/clean.py @@ -1,12 +1,12 @@ """ #----------------------------------------------------------------------------------------------------# # ArcaNN: Automatic training of Reactive Chemical Architecture with Neural Networks # -# Copyright 2023 ArcaNN developers group # +# Copyright 2022-2024 ArcaNN developers group # # # # SPDX-License-Identifier: AGPL-3.0-only # #----------------------------------------------------------------------------------------------------# Created: 2022/01/01 -Last modified: 2024/05/01 +Last modified: 2024/05/15 """ # Standard library modules @@ -15,9 +15,9 @@ from pathlib import Path # Local imports -from deepmd_iterative.common.check import validate_step_folder -from deepmd_iterative.common.filesystem import remove_files_matching_glob, remove_tree, remove_all_symlink -from deepmd_iterative.common.json import load_json_file +from arcann_training.common.check import validate_step_folder +from arcann_training.common.filesystem import remove_files_matching_glob, remove_tree, remove_all_symlink +from arcann_training.common.json import load_json_file def main( diff --git a/deepmd_iterative/test/launch.py b/arcann_training/test/launch.py similarity index 93% rename from deepmd_iterative/test/launch.py rename to arcann_training/test/launch.py index 9c05553..2cbc730 100644 --- a/deepmd_iterative/test/launch.py +++ b/arcann_training/test/launch.py @@ -1,12 +1,12 @@ """ #----------------------------------------------------------------------------------------------------# # ArcaNN: Automatic training of Reactive Chemical Architecture with Neural Networks # -# Copyright 2023 ArcaNN developers group # +# Copyright 2022-2024 ArcaNN developers group # # # # SPDX-License-Identifier: AGPL-3.0-only # #----------------------------------------------------------------------------------------------------# Created: 2022/01/01 -Last modified: 2024/05/04 +Last modified: 2024/05/15 """ # Standard library modules @@ -16,10 +16,10 @@ import subprocess # Local imports -from deepmd_iterative.common.check import validate_step_folder -from deepmd_iterative.common.filesystem import change_directory -from deepmd_iterative.common.json import backup_and_overwrite_json_file, load_default_json_file, load_json_file, write_json_file -from deepmd_iterative.common.machine import assert_same_machine, get_machine_keyword, get_machine_spec_for_step +from arcann_training.common.check import validate_step_folder +from arcann_training.common.filesystem import change_directory +from arcann_training.common.json import backup_and_overwrite_json_file, load_default_json_file, load_json_file, write_json_file +from arcann_training.common.machine import assert_same_machine, get_machine_keyword, get_machine_spec_for_step def main( diff --git a/deepmd_iterative/test/prepare.py b/arcann_training/test/prepare.py similarity index 94% rename from deepmd_iterative/test/prepare.py rename to arcann_training/test/prepare.py index 264e81b..59a5bfd 100644 --- a/deepmd_iterative/test/prepare.py +++ b/arcann_training/test/prepare.py @@ -1,12 +1,12 @@ """ #----------------------------------------------------------------------------------------------------# # ArcaNN: Automatic training of Reactive Chemical Architecture with Neural Networks # -# Copyright 2023 ArcaNN developers group # +# Copyright 2022-2024 ArcaNN developers group # # # # SPDX-License-Identifier: AGPL-3.0-only # #----------------------------------------------------------------------------------------------------# Created: 2022/01/01 -Last modified: 2024/05/04 +Last modified: 2024/05/15 """ # Standard library modules @@ -16,12 +16,12 @@ import subprocess # Local imports -from deepmd_iterative.common.check import validate_step_folder -from deepmd_iterative.common.json import backup_and_overwrite_json_file, get_key_in_dict, load_default_json_file, load_json_file, write_json_file -from deepmd_iterative.common.list import replace_substring_in_string_list, string_list_to_textfile, textfile_to_string_list -from deepmd_iterative.common.machine import get_machine_keyword, get_machine_spec_for_step -from deepmd_iterative.common.slurm import replace_in_slurm_file_general -from deepmd_iterative.common.filesystem import check_directory +from arcann_training.common.check import validate_step_folder +from arcann_training.common.json import backup_and_overwrite_json_file, get_key_in_dict, load_default_json_file, load_json_file, write_json_file +from arcann_training.common.list import replace_substring_in_string_list, string_list_to_textfile, textfile_to_string_list +from arcann_training.common.machine import get_machine_keyword, get_machine_spec_for_step +from arcann_training.common.slurm import replace_in_slurm_file_general +from arcann_training.common.filesystem import check_directory def main( diff --git a/deepmd_iterative/training/__init__.py b/arcann_training/training/__init__.py similarity index 100% rename from deepmd_iterative/training/__init__.py rename to arcann_training/training/__init__.py diff --git a/deepmd_iterative/training/check.py b/arcann_training/training/check.py similarity index 96% rename from deepmd_iterative/training/check.py rename to arcann_training/training/check.py index 7a547c3..ae50065 100644 --- a/deepmd_iterative/training/check.py +++ b/arcann_training/training/check.py @@ -1,12 +1,12 @@ """ #----------------------------------------------------------------------------------------------------# # ArcaNN: Automatic training of Reactive Chemical Architecture with Neural Networks # -# Copyright 2023 ArcaNN developers group # +# Copyright 2022-2024 ArcaNN developers group # # # # SPDX-License-Identifier: AGPL-3.0-only # #----------------------------------------------------------------------------------------------------# Created: 2022/01/01 -Last modified: 2024/05/04 +Last modified: 2024/05/15 """ # Standard library modules @@ -19,9 +19,9 @@ import numpy as np # Local imports -from deepmd_iterative.common.check import validate_step_folder -from deepmd_iterative.common.list import textfile_to_string_list -from deepmd_iterative.common.json import load_json_file, write_json_file, find_key_in_dict +from arcann_training.common.check import validate_step_folder +from arcann_training.common.list import textfile_to_string_list +from arcann_training.common.json import load_json_file, write_json_file, find_key_in_dict def main( diff --git a/deepmd_iterative/training/check_compress.py b/arcann_training/training/check_compress.py similarity index 93% rename from deepmd_iterative/training/check_compress.py rename to arcann_training/training/check_compress.py index a6df1f4..ad2d044 100644 --- a/deepmd_iterative/training/check_compress.py +++ b/arcann_training/training/check_compress.py @@ -1,12 +1,12 @@ """ #----------------------------------------------------------------------------------------------------# # ArcaNN: Automatic training of Reactive Chemical Architecture with Neural Networks # -# Copyright 2023 ArcaNN developers group # +# Copyright 2022-2024 ArcaNN developers group # # # # SPDX-License-Identifier: AGPL-3.0-only # #----------------------------------------------------------------------------------------------------# Created: 2022/01/01 -Last modified: 2024/05/01 +Last modified: 2024/05/15 """ # Standard library modules @@ -15,8 +15,8 @@ from pathlib import Path # Local imports -from deepmd_iterative.common.check import validate_step_folder -from deepmd_iterative.common.json import load_json_file, write_json_file +from arcann_training.common.check import validate_step_folder +from arcann_training.common.json import load_json_file, write_json_file def main( diff --git a/deepmd_iterative/training/check_freeze.py b/arcann_training/training/check_freeze.py similarity index 93% rename from deepmd_iterative/training/check_freeze.py rename to arcann_training/training/check_freeze.py index a004648..945cd1e 100644 --- a/deepmd_iterative/training/check_freeze.py +++ b/arcann_training/training/check_freeze.py @@ -1,12 +1,12 @@ """ #----------------------------------------------------------------------------------------------------# # ArcaNN: Automatic training of Reactive Chemical Architecture with Neural Networks # -# Copyright 2023 ArcaNN developers group # +# Copyright 2022-2024 ArcaNN developers group # # # # SPDX-License-Identifier: AGPL-3.0-only # #----------------------------------------------------------------------------------------------------# Created: 2022/01/01 -Last modified: 2024/05/01 +Last modified: 2024/05/15 """ # Standard library modules @@ -15,8 +15,8 @@ from pathlib import Path # Local imports -from deepmd_iterative.common.check import validate_step_folder -from deepmd_iterative.common.json import load_json_file, write_json_file +from arcann_training.common.check import validate_step_folder +from arcann_training.common.json import load_json_file, write_json_file def main( diff --git a/deepmd_iterative/training/clean.py b/arcann_training/training/clean.py similarity index 93% rename from deepmd_iterative/training/clean.py rename to arcann_training/training/clean.py index 0473627..0160f93 100644 --- a/deepmd_iterative/training/clean.py +++ b/arcann_training/training/clean.py @@ -1,12 +1,12 @@ """ #----------------------------------------------------------------------------------------------------# # ArcaNN: Automatic training of Reactive Chemical Architecture with Neural Networks # -# Copyright 2023 ArcaNN developers group # +# Copyright 2022-2024 ArcaNN developers group # # # # SPDX-License-Identifier: AGPL-3.0-only # #----------------------------------------------------------------------------------------------------# Created: 2022/01/01 -Last modified: 2024/05/01 +Last modified: 2024/05/15 """ # Standard library modules @@ -15,9 +15,9 @@ from pathlib import Path # Local imports -from deepmd_iterative.common.check import validate_step_folder -from deepmd_iterative.common.filesystem import remove_files_matching_glob, remove_tree, remove_all_symlink -from deepmd_iterative.common.json import load_json_file +from arcann_training.common.check import validate_step_folder +from arcann_training.common.filesystem import remove_files_matching_glob, remove_tree, remove_all_symlink +from arcann_training.common.json import load_json_file def main( diff --git a/deepmd_iterative/training/compress.py b/arcann_training/training/compress.py similarity index 94% rename from deepmd_iterative/training/compress.py rename to arcann_training/training/compress.py index 0791b07..ba51e67 100644 --- a/deepmd_iterative/training/compress.py +++ b/arcann_training/training/compress.py @@ -1,12 +1,12 @@ """ #----------------------------------------------------------------------------------------------------# # ArcaNN: Automatic training of Reactive Chemical Architecture with Neural Networks # -# Copyright 2023 ArcaNN developers group # +# Copyright 2022-2024 ArcaNN developers group # # # # SPDX-License-Identifier: AGPL-3.0-only # #----------------------------------------------------------------------------------------------------# Created: 2022/01/01 -Last modified: 2024/05/04 +Last modified: 2024/05/15 """ # Standard library modules @@ -16,12 +16,12 @@ import subprocess # Local imports -from deepmd_iterative.common.check import validate_step_folder -from deepmd_iterative.common.filesystem import change_directory, check_file_existence -from deepmd_iterative.common.json import load_json_file, write_json_file, load_default_json_file, backup_and_overwrite_json_file -from deepmd_iterative.common.list import replace_substring_in_string_list, string_list_to_textfile, textfile_to_string_list -from deepmd_iterative.common.machine import get_machine_keyword, get_machine_spec_for_step -from deepmd_iterative.common.slurm import replace_in_slurm_file_general +from arcann_training.common.check import validate_step_folder +from arcann_training.common.filesystem import change_directory, check_file_existence +from arcann_training.common.json import load_json_file, write_json_file, load_default_json_file, backup_and_overwrite_json_file +from arcann_training.common.list import replace_substring_in_string_list, string_list_to_textfile, textfile_to_string_list +from arcann_training.common.machine import get_machine_keyword, get_machine_spec_for_step +from arcann_training.common.slurm import replace_in_slurm_file_general def main( diff --git a/deepmd_iterative/training/freeze.py b/arcann_training/training/freeze.py similarity index 94% rename from deepmd_iterative/training/freeze.py rename to arcann_training/training/freeze.py index 47d30b7..6dba47b 100644 --- a/deepmd_iterative/training/freeze.py +++ b/arcann_training/training/freeze.py @@ -1,12 +1,12 @@ """ #----------------------------------------------------------------------------------------------------# # ArcaNN: Automatic training of Reactive Chemical Architecture with Neural Networks # -# Copyright 2023 ArcaNN developers group # +# Copyright 2022-2024 ArcaNN developers group # # # # SPDX-License-Identifier: AGPL-3.0-only # #----------------------------------------------------------------------------------------------------# Created: 2022/01/01 -Last modified: 2024/05/04 +Last modified: 2024/05/15 """ # Standard library modules @@ -16,12 +16,12 @@ import subprocess # Local imports -from deepmd_iterative.common.check import validate_step_folder -from deepmd_iterative.common.filesystem import change_directory, check_file_existence -from deepmd_iterative.common.json import load_json_file, write_json_file, load_default_json_file, backup_and_overwrite_json_file -from deepmd_iterative.common.list import replace_substring_in_string_list, string_list_to_textfile, textfile_to_string_list -from deepmd_iterative.common.machine import get_machine_keyword, get_machine_spec_for_step -from deepmd_iterative.common.slurm import replace_in_slurm_file_general +from arcann_training.common.check import validate_step_folder +from arcann_training.common.filesystem import change_directory, check_file_existence +from arcann_training.common.json import load_json_file, write_json_file, load_default_json_file, backup_and_overwrite_json_file +from arcann_training.common.list import replace_substring_in_string_list, string_list_to_textfile, textfile_to_string_list +from arcann_training.common.machine import get_machine_keyword, get_machine_spec_for_step +from arcann_training.common.slurm import replace_in_slurm_file_general def main( diff --git a/deepmd_iterative/training/increment.py b/arcann_training/training/increment.py similarity index 93% rename from deepmd_iterative/training/increment.py rename to arcann_training/training/increment.py index b93f4e2..0988aa6 100644 --- a/deepmd_iterative/training/increment.py +++ b/arcann_training/training/increment.py @@ -1,12 +1,12 @@ """ #----------------------------------------------------------------------------------------------------# # ArcaNN: Automatic training of Reactive Chemical Architecture with Neural Networks # -# Copyright 2023 ArcaNN developers group # +# Copyright 2022-2024 ArcaNN developers group # # # # SPDX-License-Identifier: AGPL-3.0-only # #----------------------------------------------------------------------------------------------------# Created: 2022/01/01 -Last modified: 2024/05/06 +Last modified: 2024/05/15 """ # Standard library modules @@ -16,9 +16,9 @@ import subprocess # Local imports -from deepmd_iterative.common.check import validate_step_folder -from deepmd_iterative.common.filesystem import check_directory, check_file_existence -from deepmd_iterative.common.json import load_json_file, write_json_file +from arcann_training.common.check import validate_step_folder +from arcann_training.common.filesystem import check_directory, check_file_existence +from arcann_training.common.json import load_json_file, write_json_file def main( diff --git a/deepmd_iterative/training/launch.py b/arcann_training/training/launch.py similarity index 94% rename from deepmd_iterative/training/launch.py rename to arcann_training/training/launch.py index 4971757..e19626f 100644 --- a/deepmd_iterative/training/launch.py +++ b/arcann_training/training/launch.py @@ -1,12 +1,12 @@ """ #----------------------------------------------------------------------------------------------------# # ArcaNN: Automatic training of Reactive Chemical Architecture with Neural Networks # -# Copyright 2023 ArcaNN developers group # +# Copyright 2022-2024 ArcaNN developers group # # # # SPDX-License-Identifier: AGPL-3.0-only # #----------------------------------------------------------------------------------------------------# Created: 2022/01/01 -Last modified: 2024/05/04 +Last modified: 2024/05/15 """ # Standard library modules @@ -16,10 +16,10 @@ import subprocess # Local imports -from deepmd_iterative.common.check import validate_step_folder -from deepmd_iterative.common.filesystem import change_directory -from deepmd_iterative.common.json import load_json_file, write_json_file -from deepmd_iterative.common.machine import assert_same_machine, get_machine_spec_for_step +from arcann_training.common.check import validate_step_folder +from arcann_training.common.filesystem import change_directory +from arcann_training.common.json import load_json_file, write_json_file +from arcann_training.common.machine import assert_same_machine, get_machine_spec_for_step def main( diff --git a/deepmd_iterative/training/prepare.py b/arcann_training/training/prepare.py similarity index 96% rename from deepmd_iterative/training/prepare.py rename to arcann_training/training/prepare.py index 391538c..3030a20 100644 --- a/deepmd_iterative/training/prepare.py +++ b/arcann_training/training/prepare.py @@ -1,12 +1,12 @@ """ #----------------------------------------------------------------------------------------------------# # ArcaNN: Automatic training of Reactive Chemical Architecture with Neural Networks # -# Copyright 2023 ArcaNN developers group # +# Copyright 2022-2024 ArcaNN developers group # # # # SPDX-License-Identifier: AGPL-3.0-only # #----------------------------------------------------------------------------------------------------# Created: 2022/01/01 -Last modified: 2024/05/04 +Last modified: 2024/05/15 """ # Standard library modules @@ -21,13 +21,13 @@ import numpy as np # Local imports -from deepmd_iterative.common.check import validate_step_folder -from deepmd_iterative.common.filesystem import check_directory -from deepmd_iterative.common.json import backup_and_overwrite_json_file, get_key_in_dict, load_default_json_file, load_json_file, write_json_file, replace_values_by_key_name -from deepmd_iterative.common.list import replace_substring_in_string_list, string_list_to_textfile, textfile_to_string_list -from deepmd_iterative.common.machine import get_machine_keyword, get_machine_spec_for_step -from deepmd_iterative.common.slurm import replace_in_slurm_file_general -from deepmd_iterative.training.utils import calculate_decay_rate, calculate_decay_steps, check_initial_datasets, validate_deepmd_config, generate_training_json +from arcann_training.common.check import validate_step_folder +from arcann_training.common.filesystem import check_directory +from arcann_training.common.json import backup_and_overwrite_json_file, get_key_in_dict, load_default_json_file, load_json_file, write_json_file, replace_values_by_key_name +from arcann_training.common.list import replace_substring_in_string_list, string_list_to_textfile, textfile_to_string_list +from arcann_training.common.machine import get_machine_keyword, get_machine_spec_for_step +from arcann_training.common.slurm import replace_in_slurm_file_general +from arcann_training.training.utils import calculate_decay_rate, calculate_decay_steps, check_initial_datasets, validate_deepmd_config, generate_training_json def main( diff --git a/deepmd_iterative/training/utils.py b/arcann_training/training/utils.py similarity index 98% rename from deepmd_iterative/training/utils.py rename to arcann_training/training/utils.py index 850f220..6bf5fcb 100644 --- a/deepmd_iterative/training/utils.py +++ b/arcann_training/training/utils.py @@ -1,12 +1,12 @@ """ #----------------------------------------------------------------------------------------------------# # ArcaNN: Automatic training of Reactive Chemical Architecture with Neural Networks # -# Copyright 2023 ArcaNN developers group # +# Copyright 2022-2024 ArcaNN developers group # # # # SPDX-License-Identifier: AGPL-3.0-only # #----------------------------------------------------------------------------------------------------# Created: 2022/01/01 -Last modified: 2024/05/04 +Last modified: 2024/05/15 The utils module provides functions for the training step. @@ -44,7 +44,7 @@ import numpy as np # Local imports -from deepmd_iterative.common.utils import catch_errors_decorator +from arcann_training.common.utils import catch_errors_decorator # Unittested diff --git a/deepmd_iterative/unittests/__init__.py b/arcann_training/unittests/__init__.py similarity index 100% rename from deepmd_iterative/unittests/__init__.py rename to arcann_training/unittests/__init__.py diff --git a/deepmd_iterative/unittests/test_check.py b/arcann_training/unittests/test_check.py similarity index 97% rename from deepmd_iterative/unittests/test_check.py rename to arcann_training/unittests/test_check.py index 5860472..7566a47 100644 --- a/deepmd_iterative/unittests/test_check.py +++ b/arcann_training/unittests/test_check.py @@ -1,12 +1,12 @@ """ #----------------------------------------------------------------------------------------------------# # ArcaNN: Automatic training of Reactive Chemical Architecture with Neural Networks # -# Copyright 2023 ArcaNN developers group # +# Copyright 2022-2024 ArcaNN developers group # # # # SPDX-License-Identifier: AGPL-3.0-only # #----------------------------------------------------------------------------------------------------# Created: 2022/01/01 -Last modified: 2024/02/17 +Last modified: 2024/05/15 Test case for the check module. @@ -32,7 +32,7 @@ from unittest.mock import patch # Local imports -from deepmd_iterative.common.check import ( +from arcann_training.common.check import ( check_atomsk, check_vmd, validate_step_folder, diff --git a/deepmd_iterative/unittests/test_filesystem.py b/arcann_training/unittests/test_filesystem.py similarity index 99% rename from deepmd_iterative/unittests/test_filesystem.py rename to arcann_training/unittests/test_filesystem.py index 4400f38..a58a4e0 100644 --- a/deepmd_iterative/unittests/test_filesystem.py +++ b/arcann_training/unittests/test_filesystem.py @@ -1,12 +1,12 @@ """ #----------------------------------------------------------------------------------------------------# # ArcaNN: Automatic training of Reactive Chemical Architecture with Neural Networks # -# Copyright 2023 ArcaNN developers group # +# Copyright 2022-2024 ArcaNN developers group # # # # SPDX-License-Identifier: AGPL-3.0-only # #----------------------------------------------------------------------------------------------------# Created: 2022/01/01 -Last modified: 2023/09/13 +Last modified: 2024/05/15 Test cases for the list module. @@ -41,7 +41,7 @@ from pathlib import Path # Local imports -from deepmd_iterative.common.filesystem import ( +from arcann_training.common.filesystem import ( change_directory, check_directory, check_file_existence, diff --git a/deepmd_iterative/unittests/test_ipi.py b/arcann_training/unittests/test_ipi.py similarity index 95% rename from deepmd_iterative/unittests/test_ipi.py rename to arcann_training/unittests/test_ipi.py index 35dec2b..7d3ce37 100644 --- a/deepmd_iterative/unittests/test_ipi.py +++ b/arcann_training/unittests/test_ipi.py @@ -1,12 +1,12 @@ """ #----------------------------------------------------------------------------------------------------# # ArcaNN: Automatic training of Reactive Chemical Architecture with Neural Networks # -# Copyright 2023 ArcaNN developers group # +# Copyright 2022-2024 ArcaNN developers group # # # # SPDX-License-Identifier: AGPL-3.0-only # #----------------------------------------------------------------------------------------------------# Created: 2022/01/01 -Last modified: 2023/09/04 +Last modified: 2024/05/15 Test cases for the xml module. @@ -22,7 +22,7 @@ from pathlib import Path # Local imports -from deepmd_iterative.common.ipi import ( +from arcann_training.common.ipi import ( get_temperature_from_ipi_xml, ) diff --git a/deepmd_iterative/unittests/test_json.py b/arcann_training/unittests/test_json.py similarity index 99% rename from deepmd_iterative/unittests/test_json.py rename to arcann_training/unittests/test_json.py index 6bd0e18..a49cee6 100644 --- a/deepmd_iterative/unittests/test_json.py +++ b/arcann_training/unittests/test_json.py @@ -1,12 +1,12 @@ """ #----------------------------------------------------------------------------------------------------# # ArcaNN: Automatic training of Reactive Chemical Architecture with Neural Networks # -# Copyright 2023 ArcaNN developers group # +# Copyright 2022-2024 ArcaNN developers group # # # # SPDX-License-Identifier: AGPL-3.0-only # #----------------------------------------------------------------------------------------------------# Created: 2022/01/01 -Last modified: 2023/09/19 +Last modified: 2024/05/15 Test cases for the json module. @@ -39,7 +39,7 @@ from pathlib import Path # Local imports -from deepmd_iterative.common.json import ( +from arcann_training.common.json import ( add_key_value_to_dict, get_key_in_dict, backup_and_overwrite_json_file, diff --git a/deepmd_iterative/unittests/test_lammps.py b/arcann_training/unittests/test_lammps.py similarity index 98% rename from deepmd_iterative/unittests/test_lammps.py rename to arcann_training/unittests/test_lammps.py index e3dba40..96db870 100644 --- a/deepmd_iterative/unittests/test_lammps.py +++ b/arcann_training/unittests/test_lammps.py @@ -1,12 +1,12 @@ """ #----------------------------------------------------------------------------------------------------# # ArcaNN: Automatic training of Reactive Chemical Architecture with Neural Networks # -# Copyright 2023 ArcaNN developers group # +# Copyright 2022-2024 ArcaNN developers group # # # # SPDX-License-Identifier: AGPL-3.0-only # #----------------------------------------------------------------------------------------------------# Created: 2023/09/04 -Last modified: 2023/10/13 +Last modified: 2024/05/15 Test cases for the lammps module. @@ -25,7 +25,7 @@ import numpy as np # Local imports -from deepmd_iterative.common.lammps import read_lammps_data +from arcann_training.common.lammps import read_lammps_data class TestReadLammpsData(unittest.TestCase): diff --git a/deepmd_iterative/unittests/test_list.py b/arcann_training/unittests/test_list.py similarity index 98% rename from deepmd_iterative/unittests/test_list.py rename to arcann_training/unittests/test_list.py index c14a944..969c258 100644 --- a/deepmd_iterative/unittests/test_list.py +++ b/arcann_training/unittests/test_list.py @@ -1,12 +1,12 @@ """ #----------------------------------------------------------------------------------------------------# # ArcaNN: Automatic training of Reactive Chemical Architecture with Neural Networks # -# Copyright 2023 ArcaNN developers group # +# Copyright 2022-2024 ArcaNN developers group # # # # SPDX-License-Identifier: AGPL-3.0-only # #----------------------------------------------------------------------------------------------------# Created: 2022/01/01 -Last modified: 2023/09/04 +Last modified: 2024/05/15 Test cases for the list module. @@ -31,7 +31,7 @@ from pathlib import Path # Local imports -from deepmd_iterative.common.list import ( +from arcann_training.common.list import ( exclude_substring_from_string_list, replace_substring_in_string_list, string_list_to_textfile, diff --git a/deepmd_iterative/unittests/test_machine.py b/arcann_training/unittests/test_machine.py similarity index 95% rename from deepmd_iterative/unittests/test_machine.py rename to arcann_training/unittests/test_machine.py index e6b13b0..ae1de4c 100644 --- a/deepmd_iterative/unittests/test_machine.py +++ b/arcann_training/unittests/test_machine.py @@ -1,12 +1,12 @@ """ #----------------------------------------------------------------------------------------------------# # ArcaNN: Automatic training of Reactive Chemical Architecture with Neural Networks # -# Copyright 2023 ArcaNN developers group # +# Copyright 2022-2024 ArcaNN developers group # # # # SPDX-License-Identifier: AGPL-3.0-only # #----------------------------------------------------------------------------------------------------# Created: 2023/09/04 -Last modified: 2024/02/17 +Last modified: 2024/05/15 Test cases for the machine module. @@ -32,7 +32,7 @@ from unittest.mock import patch # Local imports -from deepmd_iterative.common.machine import ( +from arcann_training.common.machine import ( get_host_name, assert_same_machine, get_machine_keyword, @@ -211,7 +211,7 @@ class TestGetMachineFromConfigs(unittest.TestCase): Test case where no matching configuration is found. """ - @patch("deepmd_iterative.common.machine.get_host_name", return_value="my_machine") + @patch("arcann_training.common.machine.get_host_name", return_value="my_machine") def test_matching_hostname(self, mock_get_host_name): """ Test case where a matching hostname is found. @@ -234,7 +234,7 @@ def test_matching_machine_short_name(self): result = get_machine_from_configs(machine_configs, machine_short_name="machine2") self.assertEqual(result, "machine2") - @patch("deepmd_iterative.common.machine.get_host_name", return_value="unknown_machine") + @patch("arcann_training.common.machine.get_host_name", return_value="unknown_machine") def test_no_matching_config(self, mock_get_host_name): """ Test case where no matching configuration is found. diff --git a/deepmd_iterative/unittests/test_plumed.py b/arcann_training/unittests/test_plumed.py similarity index 92% rename from deepmd_iterative/unittests/test_plumed.py rename to arcann_training/unittests/test_plumed.py index 12e6bdc..8928ca7 100644 --- a/deepmd_iterative/unittests/test_plumed.py +++ b/arcann_training/unittests/test_plumed.py @@ -1,12 +1,12 @@ """ #----------------------------------------------------------------------------------------------------# # ArcaNN: Automatic training of Reactive Chemical Architecture with Neural Networks # -# Copyright 2023 ArcaNN developers group # +# Copyright 2022-2024 ArcaNN developers group # # # # SPDX-License-Identifier: AGPL-3.0-only # #----------------------------------------------------------------------------------------------------# Created: 2023/09/04 -Last modified: 2023/09/04 +Last modified: 2024/05/15 Test cases for the plumed module. @@ -20,7 +20,7 @@ import unittest # Local imports -from deepmd_iterative.common.plumed import analyze_plumed_file_for_movres +from arcann_training.common.plumed import analyze_plumed_file_for_movres class TestPlumedAnalysis(unittest.TestCase): diff --git a/deepmd_iterative/unittests/test_slurm.py b/arcann_training/unittests/test_slurm.py similarity index 96% rename from deepmd_iterative/unittests/test_slurm.py rename to arcann_training/unittests/test_slurm.py index 4c8ce49..095e855 100644 --- a/deepmd_iterative/unittests/test_slurm.py +++ b/arcann_training/unittests/test_slurm.py @@ -1,12 +1,12 @@ """ #----------------------------------------------------------------------------------------------------# # ArcaNN: Automatic training of Reactive Chemical Architecture with Neural Networks # -# Copyright 2023 ArcaNN developers group # +# Copyright 2022-2024 ArcaNN developers group # # # # SPDX-License-Identifier: AGPL-3.0-only # #----------------------------------------------------------------------------------------------------# Created: 2023/09/04 -Last modified: 2024/02/16 +Last modified: 2024/05/15 Test cases for the slurm module. @@ -20,7 +20,7 @@ import unittest # Local imports -from deepmd_iterative.common.slurm import replace_in_slurm_file_general +from arcann_training.common.slurm import replace_in_slurm_file_general class TestReplaceInSlurmFileGeneral(unittest.TestCase): diff --git a/deepmd_iterative/unittests/test_utils.py b/arcann_training/unittests/test_utils.py similarity index 95% rename from deepmd_iterative/unittests/test_utils.py rename to arcann_training/unittests/test_utils.py index 1d39829..85ab9af 100644 --- a/deepmd_iterative/unittests/test_utils.py +++ b/arcann_training/unittests/test_utils.py @@ -1,12 +1,12 @@ """ #----------------------------------------------------------------------------------------------------# # ArcaNN: Automatic training of Reactive Chemical Architecture with Neural Networks # -# Copyright 2023 ArcaNN developers group # +# Copyright 2022-2024 ArcaNN developers group # # # # SPDX-License-Identifier: AGPL-3.0-only # #----------------------------------------------------------------------------------------------------# Created: 2022/01/01 -Last modified: 2024/04/03 +Last modified: 2024/05/15 Test case for the utils module. @@ -23,7 +23,7 @@ import unittest # Local imports -from deepmd_iterative.common.utils import ( +from arcann_training.common.utils import ( convert_seconds_to_hh_mm_ss, catch_errors_decorator, natural_sort_key, diff --git a/deepmd_iterative/unittests/test_utils_exploration.py b/arcann_training/unittests/test_utils_exploration.py similarity index 97% rename from deepmd_iterative/unittests/test_utils_exploration.py rename to arcann_training/unittests/test_utils_exploration.py index b7fdc97..8a73612 100644 --- a/deepmd_iterative/unittests/test_utils_exploration.py +++ b/arcann_training/unittests/test_utils_exploration.py @@ -1,12 +1,12 @@ """ #----------------------------------------------------------------------------------------------------# # ArcaNN: Automatic training of Reactive Chemical Architecture with Neural Networks # -# Copyright 2023 ArcaNN developers group # +# Copyright 2022-2024 ArcaNN developers group # # # # SPDX-License-Identifier: AGPL-3.0-only # #----------------------------------------------------------------------------------------------------# Created: 2022/01/01 -Last modified: 2024/05/06 +Last modified: 2024/05/15 Test cases for the (training) utils module. @@ -30,7 +30,7 @@ import numpy as np # Local imports -from deepmd_iterative.exploration.utils import ( +from arcann_training.exploration.utils import ( create_models_list, get_last_frame_number, update_system_nb_steps_factor, diff --git a/deepmd_iterative/unittests/test_utils_initlialization.py b/arcann_training/unittests/test_utils_initlialization.py similarity index 97% rename from deepmd_iterative/unittests/test_utils_initlialization.py rename to arcann_training/unittests/test_utils_initlialization.py index ce33d16..05b7c96 100644 --- a/deepmd_iterative/unittests/test_utils_initlialization.py +++ b/arcann_training/unittests/test_utils_initlialization.py @@ -1,12 +1,12 @@ """ #----------------------------------------------------------------------------------------------------# # ArcaNN: Automatic training of Reactive Chemical Architecture with Neural Networks # -# Copyright 2023 ArcaNN developers group # +# Copyright 2022-2024 ArcaNN developers group # # # # SPDX-License-Identifier: AGPL-3.0-only # #----------------------------------------------------------------------------------------------------# Created: 2022/01/01 -Last modified: 2024/05/02 +Last modified: 2024/05/15 This module contains unit tests for the 'utils' module in the 'initialization' package. @@ -24,7 +24,7 @@ from pathlib import Path # Local imports -from deepmd_iterative.initialization.utils import generate_main_json, check_properties_file +from arcann_training.initialization.utils import generate_main_json, check_properties_file class TestGenerateMainJson(unittest.TestCase): diff --git a/deepmd_iterative/unittests/test_utils_training.py b/arcann_training/unittests/test_utils_training.py similarity index 99% rename from deepmd_iterative/unittests/test_utils_training.py rename to arcann_training/unittests/test_utils_training.py index 4a9c95a..54bcf96 100644 --- a/deepmd_iterative/unittests/test_utils_training.py +++ b/arcann_training/unittests/test_utils_training.py @@ -1,12 +1,12 @@ """ #----------------------------------------------------------------------------------------------------# # ArcaNN: Automatic training of Reactive Chemical Architecture with Neural Networks # -# Copyright 2023 ArcaNN developers group # +# Copyright 2022-2024 ArcaNN developers group # # # # SPDX-License-Identifier: AGPL-3.0-only # #----------------------------------------------------------------------------------------------------# Created: 2022/01/01 -Last modified: 2024/03/29 +Last modified: 2024/05/15 Test cases for the (training) utils module. @@ -36,7 +36,7 @@ import numpy as np # Local imports -from deepmd_iterative.training.utils import ( +from arcann_training.training.utils import ( calculate_decay_steps, calculate_decay_rate, calculate_learning_rate, diff --git a/deepmd_iterative/unittests/test_xml.py b/arcann_training/unittests/test_xml.py similarity index 97% rename from deepmd_iterative/unittests/test_xml.py rename to arcann_training/unittests/test_xml.py index b42d38b..c234252 100644 --- a/deepmd_iterative/unittests/test_xml.py +++ b/arcann_training/unittests/test_xml.py @@ -1,12 +1,12 @@ """ #----------------------------------------------------------------------------------------------------# # ArcaNN: Automatic training of Reactive Chemical Architecture with Neural Networks # -# Copyright 2023 ArcaNN developers group # +# Copyright 2022-2024 ArcaNN developers group # # # # SPDX-License-Identifier: AGPL-3.0-only # #----------------------------------------------------------------------------------------------------# Created: 2022/01/01 -Last modified: 2023/09/04 +Last modified: 2024/05/15 Test cases for the xml module. @@ -33,7 +33,7 @@ from xml.dom import minidom # Local imports -from deepmd_iterative.common.xml import ( +from arcann_training.common.xml import ( string_list_to_xml, xml_to_string_list, read_xml_file, diff --git a/deepmd_iterative/unittests/test_xyz.py b/arcann_training/unittests/test_xyz.py similarity index 86% rename from deepmd_iterative/unittests/test_xyz.py rename to arcann_training/unittests/test_xyz.py index e4b9cfa..87172cb 100644 --- a/deepmd_iterative/unittests/test_xyz.py +++ b/arcann_training/unittests/test_xyz.py @@ -1,12 +1,12 @@ """ #----------------------------------------------------------------------------------------------------# # ArcaNN: Automatic training of Reactive Chemical Architecture with Neural Networks # -# Copyright 2023 ArcaNN developers group # +# Copyright 2022-2024 ArcaNN developers group # # # # SPDX-License-Identifier: AGPL-3.0-only # #----------------------------------------------------------------------------------------------------# Created: 2022/01/01 -Last modified: 2024/03/31 +Last modified: 2024/05/15 Test cases for the xyz module. diff --git a/examples/user_files/job_exploration_ipi_slurm/job_i-PI-deepmd_explore_gpu_myHPCkeyword1.sh b/examples/user_files/job_exploration_ipi_slurm/job_i-PI-deepmd_explore_gpu_myHPCkeyword1.sh index 1bfd48d..586f6f2 100644 --- a/examples/user_files/job_exploration_ipi_slurm/job_i-PI-deepmd_explore_gpu_myHPCkeyword1.sh +++ b/examples/user_files/job_exploration_ipi_slurm/job_i-PI-deepmd_explore_gpu_myHPCkeyword1.sh @@ -1,12 +1,12 @@ #!/bin/bash #----------------------------------------------------------------------------------------------------# # ArcaNN: Automatic training of Reactive Chemical Architecture with Neural Networks # -# Copyright 2023 ArcaNN developers group # +# Copyright 2022-2024 ArcaNN developers group # # # # SPDX-License-Identifier: AGPL-3.0-only # #----------------------------------------------------------------------------------------------------# # Created: 2022/01/01 -# Last modified: 2024/04/09 +# Last modified: 2024/05/15 #---------------------------------------------- # You must keep the _R_VARIABLES_ in the file. # You must keep the name file as job_i-PI-deepmd_explore_ARCHTYPE_myHPCkeyword.sh. diff --git a/examples/user_files/job_exploration_lammps_slurm/job-array_lammps-deepmd_explore_gpu_myHPCkeyword1.sh b/examples/user_files/job_exploration_lammps_slurm/job-array_lammps-deepmd_explore_gpu_myHPCkeyword1.sh index b0ed9f2..df38f75 100644 --- a/examples/user_files/job_exploration_lammps_slurm/job-array_lammps-deepmd_explore_gpu_myHPCkeyword1.sh +++ b/examples/user_files/job_exploration_lammps_slurm/job-array_lammps-deepmd_explore_gpu_myHPCkeyword1.sh @@ -1,12 +1,12 @@ #!/bin/bash #----------------------------------------------------------------------------------------------------# # ArcaNN: Automatic training of Reactive Chemical Architecture with Neural Networks # -# Copyright 2023 ArcaNN developers group # +# Copyright 2022-2024 ArcaNN developers group # # # # SPDX-License-Identifier: AGPL-3.0-only # #----------------------------------------------------------------------------------------------------# # Created: 2022/01/01 -# Last modified: 2024/04/13 +# Last modified: 2024/05/15 #---------------------------------------------- # You must keep the _R_VARIABLES_ in the file. # You must keep the name file as job-array_lammps-deepmd_explore_ARCHTYPE_myHPCkeyword.sh. diff --git a/examples/user_files/job_exploration_lammps_slurm/job_lammps-deepmd_explore_gpu_myHPCkeyword1.sh b/examples/user_files/job_exploration_lammps_slurm/job_lammps-deepmd_explore_gpu_myHPCkeyword1.sh index def7ccf..57bf92b 100644 --- a/examples/user_files/job_exploration_lammps_slurm/job_lammps-deepmd_explore_gpu_myHPCkeyword1.sh +++ b/examples/user_files/job_exploration_lammps_slurm/job_lammps-deepmd_explore_gpu_myHPCkeyword1.sh @@ -1,12 +1,12 @@ #!/bin/bash #----------------------------------------------------------------------------------------------------# # ArcaNN: Automatic training of Reactive Chemical Architecture with Neural Networks # -# Copyright 2023 ArcaNN developers group # +# Copyright 2022-2024 ArcaNN developers group # # # # SPDX-License-Identifier: AGPL-3.0-only # #----------------------------------------------------------------------------------------------------# # Created: 2022/01/01 -# Last modified: 2024/04/13 +# Last modified: 2024/05/15 #---------------------------------------------- # You must keep the _R_VARIABLES_ in the file. # You must keep the name file as job_lammps-deepmd_explore_ARCHTYPE_myHPCkeyword.sh. diff --git a/examples/user_files/job_exploration_sander_emle_slurm/job-array_sander_emle-deepmd_explore_gpu_myHPCkeyword1.sh b/examples/user_files/job_exploration_sander_emle_slurm/job-array_sander_emle-deepmd_explore_gpu_myHPCkeyword1.sh index 525e090..7b8d60c 100644 --- a/examples/user_files/job_exploration_sander_emle_slurm/job-array_sander_emle-deepmd_explore_gpu_myHPCkeyword1.sh +++ b/examples/user_files/job_exploration_sander_emle_slurm/job-array_sander_emle-deepmd_explore_gpu_myHPCkeyword1.sh @@ -1,12 +1,12 @@ #!/bin/bash #----------------------------------------------------------------------------------------------------# # ArcaNN: Automatic training of Reactive Chemical Architecture with Neural Networks # -# Copyright 2023 ArcaNN developers group # +# Copyright 2022-2024 ArcaNN developers group # # # # SPDX-License-Identifier: AGPL-3.0-only # #----------------------------------------------------------------------------------------------------# # Created: 2022/01/01 -# Last modified: 2024/04/23 +# Last modified: 2024/05/15 #---------------------------------------------- # You must keep the _R_VARIABLES_ in the file. # You must keep the name file as job_sander_emle-deepmd_explore_ARCHTYPE_myHPCkeyword.sh. diff --git a/examples/user_files/job_exploration_sander_emle_slurm/job_sander_emle-deepmd_explore_gpu_myHPCkeyword1.sh b/examples/user_files/job_exploration_sander_emle_slurm/job_sander_emle-deepmd_explore_gpu_myHPCkeyword1.sh index 216c6bd..ddcf995 100644 --- a/examples/user_files/job_exploration_sander_emle_slurm/job_sander_emle-deepmd_explore_gpu_myHPCkeyword1.sh +++ b/examples/user_files/job_exploration_sander_emle_slurm/job_sander_emle-deepmd_explore_gpu_myHPCkeyword1.sh @@ -1,12 +1,12 @@ #!/bin/bash #----------------------------------------------------------------------------------------------------# # ArcaNN: Automatic training of Reactive Chemical Architecture with Neural Networks # -# Copyright 2023 ArcaNN developers group # +# Copyright 2022-2024 ArcaNN developers group # # # # SPDX-License-Identifier: AGPL-3.0-only # #----------------------------------------------------------------------------------------------------# # Created: 2022/01/01 -# Last modified: 2024/04/29 +# Last modified: 2024/05/15 #---------------------------------------------- # You must keep the _R_VARIABLES_ in the file. # You must keep the name file as job_sander_emle-deepmd_explore_ARCHTYPE_myHPCkeyword.sh. diff --git a/examples/user_files/job_labeling_CP2K_slurm/job-array_CP2K_label_cpu_myHPCkeyword1.sh b/examples/user_files/job_labeling_CP2K_slurm/job-array_CP2K_label_cpu_myHPCkeyword1.sh index b5ea93b..43609ae 100644 --- a/examples/user_files/job_labeling_CP2K_slurm/job-array_CP2K_label_cpu_myHPCkeyword1.sh +++ b/examples/user_files/job_labeling_CP2K_slurm/job-array_CP2K_label_cpu_myHPCkeyword1.sh @@ -1,12 +1,12 @@ #!/bin/bash #----------------------------------------------------------------------------------------------------# -# ArcaNN: Very fancy DeepMD-based semi-automatic highly-customizable iterative training procedure. # -# Copyright 2022-2023 ArcaNN developers group # +# ArcaNN: Automatic training of Reactive Chemical Architecture with Neural Networks # +# Copyright 2022-2024 ArcaNN developers group # # # # SPDX-License-Identifier: AGPL-3.0-only # #----------------------------------------------------------------------------------------------------# # Created: 2022/01/01 -# Last modified: 2024/04/09 +# Last modified: 2024/05/15 #---------------------------------------------- # You must keep the _R_VARIABLES_ in the file. # You must keep the name file as job-array_CP2K_label_ARCHTYPE_myHPCkeyword1.sh. diff --git a/examples/user_files/job_labeling_CP2K_slurm/job_CP2K_label_cpu_myHPCkeyword1.sh b/examples/user_files/job_labeling_CP2K_slurm/job_CP2K_label_cpu_myHPCkeyword1.sh index 4f1a337..baae087 100644 --- a/examples/user_files/job_labeling_CP2K_slurm/job_CP2K_label_cpu_myHPCkeyword1.sh +++ b/examples/user_files/job_labeling_CP2K_slurm/job_CP2K_label_cpu_myHPCkeyword1.sh @@ -1,12 +1,12 @@ #!/bin/bash #----------------------------------------------------------------------------------------------------# -# ArcaNN: Very fancy DeepMD-based semi-automatic highly-customizable iterative training procedure. # -# Copyright 2022-2023 ArcaNN developers group # +# ArcaNN: Automatic training of Reactive Chemical Architecture with Neural Networks # +# Copyright 2022-2024 ArcaNN developers group # # # # SPDX-License-Identifier: AGPL-3.0-only # #----------------------------------------------------------------------------------------------------# # Created: 2022/01/01 -# Last modified: 2024/04/09 +# Last modified: 2024/05/15 #---------------------------------------------- # You must keep the _R_VARIABLES_ in the file. # You must keep the name file as job_CP2K_label_ARCHTYPE_myHPCkeyword1.sh. diff --git a/examples/user_files/job_labeling_orca_slurm/job-array_ORCA_label_cpu_myHPCkeyword1.sh b/examples/user_files/job_labeling_orca_slurm/job-array_ORCA_label_cpu_myHPCkeyword1.sh index 17dc41a..8f37761 100644 --- a/examples/user_files/job_labeling_orca_slurm/job-array_ORCA_label_cpu_myHPCkeyword1.sh +++ b/examples/user_files/job_labeling_orca_slurm/job-array_ORCA_label_cpu_myHPCkeyword1.sh @@ -1,12 +1,12 @@ #!/bin/bash #----------------------------------------------------------------------------------------------------# -# ArcaNN: Very fancy DeepMD-based semi-automatic highly-customizable iterative training procedure. # -# Copyright 2022-2023 ArcaNN developers group # +# ArcaNN: Automatic training of Reactive Chemical Architecture with Neural Networks # +# Copyright 2022-2024 ArcaNN developers group # # # # SPDX-License-Identifier: AGPL-3.0-only # #----------------------------------------------------------------------------------------------------# # Created: 2022/01/01 -# Last modified: 2024/04/09 +# Last modified: 2024/05/15 #---------------------------------------------- # You must keep the _R_VARIABLES_ in the file. # You must keep the name file as job-array_ORCA_label_ARCHTYPE_myHPCkeyword1.sh. diff --git a/examples/user_files/job_labeling_orca_slurm/job_ORCA_label_cpu_myHPCkeyword1.sh b/examples/user_files/job_labeling_orca_slurm/job_ORCA_label_cpu_myHPCkeyword1.sh index 2ce7a30..40608fe 100644 --- a/examples/user_files/job_labeling_orca_slurm/job_ORCA_label_cpu_myHPCkeyword1.sh +++ b/examples/user_files/job_labeling_orca_slurm/job_ORCA_label_cpu_myHPCkeyword1.sh @@ -1,12 +1,12 @@ #!/bin/bash #----------------------------------------------------------------------------------------------------# -# ArcaNN: Very fancy DeepMD-based semi-automatic highly-customizable iterative training procedure. # -# Copyright 2022-2023 ArcaNN developers group # +# ArcaNN: Automatic training of Reactive Chemical Architecture with Neural Networks # +# Copyright 2022-2024 ArcaNN developers group # # # # SPDX-License-Identifier: AGPL-3.0-only # #----------------------------------------------------------------------------------------------------# # Created: 2022/01/01 -# Last modified: 2024/04/09 +# Last modified: 2024/05/15 #---------------------------------------------- # You must keep the _R_VARIABLES_ in the file. # You must keep the name file as job_ORCA_label_ARCHTYPE_myHPCkeyword1.sh. diff --git a/examples/user_files/job_test_deepmd_slurm/job_deepmd_test_gpu_myHPCkeyword1.sh b/examples/user_files/job_test_deepmd_slurm/job_deepmd_test_gpu_myHPCkeyword1.sh index 0567ab4..311153c 100644 --- a/examples/user_files/job_test_deepmd_slurm/job_deepmd_test_gpu_myHPCkeyword1.sh +++ b/examples/user_files/job_test_deepmd_slurm/job_deepmd_test_gpu_myHPCkeyword1.sh @@ -1,12 +1,12 @@ #!/bin/bash #----------------------------------------------------------------------------------------------------# # ArcaNN: Automatic training of Reactive Chemical Architecture with Neural Networks # -# Copyright 2023 ArcaNN developers group # +# Copyright 2022-2024 ArcaNN developers group # # # # SPDX-License-Identifier: AGPL-3.0-only # #----------------------------------------------------------------------------------------------------# # Created: 2022/01/01 -# Last modified: 2024/04/09 +# Last modified: 2024/05/15 #---------------------------------------------- # You must keep the _R_VARIABLES_ in the file. # You must keep the name file as job_deepmd_test_ARCHTYPE_myHPCkeyword.sh. diff --git a/examples/user_files/job_training_deepmd_slurm/job_deepmd_compress_gpu_myHPCkeyword1.sh b/examples/user_files/job_training_deepmd_slurm/job_deepmd_compress_gpu_myHPCkeyword1.sh index da5dc53..7e39ae2 100644 --- a/examples/user_files/job_training_deepmd_slurm/job_deepmd_compress_gpu_myHPCkeyword1.sh +++ b/examples/user_files/job_training_deepmd_slurm/job_deepmd_compress_gpu_myHPCkeyword1.sh @@ -1,12 +1,12 @@ #!/bin/bash #----------------------------------------------------------------------------------------------------# # ArcaNN: Automatic training of Reactive Chemical Architecture with Neural Networks # -# Copyright 2023 ArcaNN developers group # +# Copyright 2022-2024 ArcaNN developers group # # # # SPDX-License-Identifier: AGPL-3.0-only # #----------------------------------------------------------------------------------------------------# # Created: 2022/01/01 -# Last modified: 2024/04/09 +# Last modified: 2024/05/15 #---------------------------------------------- # You must keep the _R_VARIABLES_ in the file. # You must keep the name file as job_deepmd_compress_ARCHTYPE_myHPCkeyword.sh. diff --git a/examples/user_files/job_training_deepmd_slurm/job_deepmd_freeze_gpu_myHPCkeyword1.sh b/examples/user_files/job_training_deepmd_slurm/job_deepmd_freeze_gpu_myHPCkeyword1.sh index 7340b14..2d23fbc 100644 --- a/examples/user_files/job_training_deepmd_slurm/job_deepmd_freeze_gpu_myHPCkeyword1.sh +++ b/examples/user_files/job_training_deepmd_slurm/job_deepmd_freeze_gpu_myHPCkeyword1.sh @@ -1,12 +1,12 @@ #!/bin/bash #----------------------------------------------------------------------------------------------------# # ArcaNN: Automatic training of Reactive Chemical Architecture with Neural Networks # -# Copyright 2023 ArcaNN developers group # +# Copyright 2022-2024 ArcaNN developers group # # # # SPDX-License-Identifier: AGPL-3.0-only # #----------------------------------------------------------------------------------------------------# # Created: 2022/01/01 -# Last modified: 2024/04/09 +# Last modified: 2024/05/15 #---------------------------------------------- # You must keep the _R_VARIABLES_ in the file. # You must keep the name file as job_deepmd_freeze_ARCHTYPE_myHPCkeyword.sh. diff --git a/examples/user_files/job_training_deepmd_slurm/job_deepmd_train_gpu_myHPCkeyword1.sh b/examples/user_files/job_training_deepmd_slurm/job_deepmd_train_gpu_myHPCkeyword1.sh index 3d2165a..4f9643b 100644 --- a/examples/user_files/job_training_deepmd_slurm/job_deepmd_train_gpu_myHPCkeyword1.sh +++ b/examples/user_files/job_training_deepmd_slurm/job_deepmd_train_gpu_myHPCkeyword1.sh @@ -1,12 +1,12 @@ #!/bin/bash #----------------------------------------------------------------------------------------------------# # ArcaNN: Automatic training of Reactive Chemical Architecture with Neural Networks # -# Copyright 2023 ArcaNN developers group # +# Copyright 2022-2024 ArcaNN developers group # # # # SPDX-License-Identifier: AGPL-3.0-only # #----------------------------------------------------------------------------------------------------# # Created: 2022/01/01 -# Last modified: 2024/04/09 +# Last modified: 2024/05/15 #---------------------------------------------- # You must keep the _R_VARIABLES_ in the file. # You must keep the name file as job_deepmd_train_ARCHTYPE_myHPCkeyword.sh. diff --git a/setup.py b/setup.py index 0a5190a..7c0f2c8 100644 --- a/setup.py +++ b/setup.py @@ -1,17 +1,17 @@ from setuptools import setup, find_packages setup( - name="deepmd_iterative", + name="arcann_training", version="1.0.0", author="Rolf David", author_email="", description="", - url="", + url="https://github.com/arcann-chem/arcann", license="GNU Affero General Public License v3", packages=find_packages(), package_data={ - "deepmd_iterative.assets": ["*.json"], - "deepmd_iterative.assets.others": ["*.in", "*.tcl"], + "arcann_training.assets": ["*.json"], + "arcann_training.assets.others": ["*.in", "*.tcl"], }, classifiers=[ "Development Status :: 4 - Beta", @@ -21,6 +21,8 @@ "Programming Language :: Python :: 3.7", "Programming Language :: Python :: 3.8", "Programming Language :: Python :: 3.9", + "Programming Language :: Python :: 3.10", + "Programming Language :: Python :: 3.11", ], python_requires=">=3.7", install_requires=["numpy>=1.17.3", "pyyaml>=6"], diff --git a/tools/download_arcann_environment.sh b/tools/download_arcann_environment.sh index eac86ea..fa03a63 100644 --- a/tools/download_arcann_environment.sh +++ b/tools/download_arcann_environment.sh @@ -1,12 +1,12 @@ #!/bin/bash #----------------------------------------------------------------------------------------------------# # ArcaNN: Automatic training of Reactive Chemical Architecture with Neural Networks # -# Copyright 2023 ArcaNN developers group # +# Copyright 2022-2024 ArcaNN developers group # # # # SPDX-License-Identifier: AGPL-3.0-only # #----------------------------------------------------------------------------------------------------# # Created: 2024/04/16 -# Last modified: 2024/04/20 +# Last modified: 2024/05/15 #---------------------------------------------- # Create a directory for storing downloaded files