project.py

# coding: utf-8
# Copyright (c) Max-Planck-Institut für Eisenforschung GmbH - Computational Materials Design (CM) Department
# Distributed under the terms of "New BSD License", see the LICENSE file.

from __future__ import print_function
import os
import posixpath

# import warnings
from string import punctuation
from shutil import copyfile
from pyiron_base import (
    ProjectHDFio,
    JobType,
    JobTypeChoice,
    Project as ProjectCore,
    Creator as CreatorCore,
)

try:
    from pyiron_base import ProjectGUI
except (ImportError, TypeError, AttributeError):
    pass
from pyiron_atomistics.atomistics.generic.object_type import (
    ObjectType,
    ObjectTypeChoice,
)
from pyiron_atomistics.atomistics.structure.periodic_table import PeriodicTable
from pyiron_atomistics.lammps.potential import LammpsPotentialFile
from pyiron_atomistics.vasp.potential import VaspPotential
import pyiron_atomistics.atomistics.structure.pyironase as ase
from pyiron_atomistics.atomistics.structure.atoms import Atoms
from pyiron_atomistics.atomistics.structure.factory import StructureFactory
from pyiron_atomistics.atomistics.master.parallel import pipe


__author__ = "Joerg Neugebauer, Jan Janssen"
__copyright__ = (
    "Copyright 2021, Max-Planck-Institut für Eisenforschung GmbH - "
    "Computational Materials Design (CM) Department"
)
__version__ = "1.0"
__maintainer__ = "Jan Janssen"
__email__ = "janssen@mpie.de"
__status__ = "production"
__date__ = "Sep 1, 2017"

if not (isinstance(ase.__file__, str)):
    raise AssertionError()


class Project(ProjectCore):
    """
    Welcome to pyiron! The project is the central class in pyiron, all other objects can be
    created from the project object.

    Your first steps in pyiron:

    >>> pr = Project("EXAMPLE")
    >>> job = pr.create.job.Lammps(job_name="lmp_example")

    Replace `Lammps` by the job type of your choice - you can look at the list of all available
    jobs in the list of auto-complete in `pr.create.job`. After you create a job, look up the
    DocString of your job by `job?` to find out what are the next steps!

    Args:
        path (GenericPath, str): path of the project defined by GenericPath, absolute or relative (with respect to
                                     current working directory) path
        user (str): current pyiron user
        sql_query (str): SQL query to only select a subset of the existing jobs within the current project
        default_working_directory (bool): Access default working directory, for ScriptJobs this equals the project
                                     directory of the ScriptJob for regular projects it falls back to the current
                                     directory.

    Attributes:

        .. attribute:: root_path

            the pyiron user directory, defined in the .pyiron configuration

        .. attribute:: project_path

            the relative path of the current project / folder starting from the root path
            of the pyiron user directory

        .. attribute:: path

            the absolute path of the current project / folder

        .. attribute:: base_name

            the name of the current project / folder

        .. attribute:: history

            previously opened projects / folders

        .. attribute:: parent_group

            parent project - one level above the current project

        .. attribute:: user

            current unix/linux/windows user who is running pyiron

        .. attribute:: sql_query

            an SQL query to limit the jobs within the project to a subset which matches the SQL query.

        .. attribute:: db

            connection to the SQL database

        .. attribute:: job_type

            Job Type object with all the available job types: ['StructureContainer’, ‘StructurePipeline’, ‘AtomisticExampleJob’,
                                             ‘ExampleJob’, ‘Lammps’, ‘KMC’, ‘Sphinx’, ‘Vasp’, ‘GenericMaster’,
                                             ‘SerialMaster’, ‘AtomisticSerialMaster’, ‘ParallelMaster’, ‘KmcMaster’,
                                             ‘ThermoLambdaMaster’, ‘RandomSeedMaster’, ‘MeamFit’, ‘Murnaghan’,
                                             ‘MinimizeMurnaghan’, ‘ElasticMatrix’, ‘ConvergenceVolume’,
                                             ‘ConvergenceEncutParallel’, ‘ConvergenceKpointParallel’, ’PhonopyMaster’,
                                             ‘DefectFormationEnergy’, ‘LammpsASE’, ‘PipelineMaster’,
                                             ’TransformationPath’, ‘ThermoIntEamQh’, ‘ThermoIntDftEam’, ‘ScriptJob’,
                                             ‘ListMaster']
    """

    def __init__(
        self, path="", user=None, sql_query=None, default_working_directory=False
    ):
        super(Project, self).__init__(
            path=path,
            user=user,
            sql_query=sql_query,
            default_working_directory=default_working_directory,
        )
        self.job_type = JobTypeChoice()
        self.object_type = ObjectTypeChoice()
        self._creator = Creator(self)
        # TODO: instead of re-initialzing, auto-update pyiron_base creator with factories, like we update job class
        #  creation

    def create_job(self, job_type, job_name, delete_existing_job=False):
        """
        Create one of the following jobs:
        - 'StructureContainer’:
        - ‘StructurePipeline’:
        - ‘AtomisticExampleJob’: example job just generating random number
        - ‘ExampleJob’: example job just generating random number
        - ‘Lammps’:
        - ‘KMC’:
        - ‘Sphinx’:
        - ‘Vasp’:
        - ‘GenericMaster’:
        - ‘SerialMaster’: series of jobs run in serial
        - ‘AtomisticSerialMaster’:
        - ‘ParallelMaster’: series of jobs run in parallel
        - ‘KmcMaster’:
        - ‘ThermoLambdaMaster’:
        - ‘RandomSeedMaster’:
        - ‘MeamFit’:
        - ‘Murnaghan’:
        - ‘MinimizeMurnaghan’:
        - ‘ElasticMatrix’:
        - ‘ConvergenceVolume’:
        - ‘ConvergenceEncutParallel’:
        - ‘ConvergenceKpointParallel’:
        - ’PhonopyMaster’:
        - ‘DefectFormationEnergy’:
        - ‘LammpsASE’:
        - ‘PipelineMaster’:
        - ’TransformationPath’:
        - ‘ThermoIntEamQh’:
        - ‘ThermoIntDftEam’:
        - ‘ScriptJob’: Python script or jupyter notebook job container
        - ‘ListMaster': list of jobs

        Args:
            job_type (str): job type can be ['StructureContainer’, ‘StructurePipeline’, ‘AtomisticExampleJob’,
                                             ‘ExampleJob’, ‘Lammps’, ‘KMC’, ‘Sphinx’, ‘Vasp’, ‘GenericMaster’,
                                             ‘SerialMaster’, ‘AtomisticSerialMaster’, ‘ParallelMaster’, ‘KmcMaster’,
                                             ‘ThermoLambdaMaster’, ‘RandomSeedMaster’, ‘MeamFit’, ‘Murnaghan’,
                                             ‘MinimizeMurnaghan’, ‘ElasticMatrix’, ‘ConvergenceVolume’,
                                             ‘ConvergenceEncutParallel’, ‘ConvergenceKpointParallel’, ’PhonopyMaster’,
                                             ‘DefectFormationEnergy’, ‘LammpsASE’, ‘PipelineMaster’,
                                             ’TransformationPath’, ‘ThermoIntEamQh’, ‘ThermoIntDftEam’, ‘ScriptJob’,
                                             ‘ListMaster']
            job_name (str): name of the job

        Returns:
            GenericJob: job object depending on the job_type selected
        """
        job = JobType(
            job_type,
            project=ProjectHDFio(project=self.copy(), file_name=job_name),
            job_name=job_name,
            job_class_dict=self.job_type.job_class_dict,
            delete_existing_job=delete_existing_job,
        )
        if self.user is not None:
            job.user = self.user
        return job

    @staticmethod
    def create_object(object_type):
        """

        Args:
            object_type:

        Returns:

        """
        obj = ObjectType(object_type, project=None, job_name=None)
        return obj

    def load_from_jobpath(self, job_id=None, db_entry=None, convert_to_object=True):
        """
        Internal function to load an existing job either based on the job ID or based on the database entry dictionary.

        Args:
            job_id (int): Job ID - optional, but either the job_id or the db_entry is required.
            db_entry (dict): database entry dictionary - optional, but either the job_id or the db_entry is required.
            convert_to_object (bool): convert the object to an pyiron object or only access the HDF5 file - default=True
                                      accessing only the HDF5 file is about an order of magnitude faster, but only
                                      provides limited functionality. Compare the GenericJob object to JobCore object.

        Returns:
            GenericJob, JobCore: Either the full GenericJob object or just a reduced JobCore object
        """
        job = super(Project, self).load_from_jobpath(
            job_id=job_id, db_entry=db_entry, convert_to_object=convert_to_object
        )
        job.project_hdf5._project = self.__class__(path=job.project_hdf5.file_path)
        return job

    def load_from_jobpath_string(self, job_path, convert_to_object=True):
        """
        Internal function to load an existing job either based on the job ID or based on the database entry dictionary.

        Args:
            job_path (str): string to reload the job from an HDF5 file - '/root_path/project_path/filename.h5/h5_path'
            convert_to_object (bool): convert the object to an pyiron object or only access the HDF5 file - default=True
                                      accessing only the HDF5 file is about an order of magnitude faster, but only
                                      provides limited functionality. Compare the GenericJob object to JobCore object.

        Returns:
            GenericJob, JobCore: Either the full GenericJob object or just a reduced JobCore object
        """
        job = super(Project, self).load_from_jobpath_string(
            job_path=job_path, convert_to_object=convert_to_object
        )
        job.project_hdf5._project = Project(path=job.project_hdf5.file_path)
        return job

    def import_single_calculation(
        self,
        project_to_import_from,
        rel_path=None,
        job_type="Vasp",
        copy_raw_files=False,
    ):
        """
        A method to import a single calculation jobs into pyiron. Currently, it suppor
        ts VASP and KMC calculations.
        Args:
            rel_path:
            project_to_import_from:
            job_type (str): Type of the calculation which is going to be imported.
            copy_raw_files (bool): True if raw files are to be imported.
        """
        if job_type not in ["Vasp", "KMC"]:
            raise ValueError("The job_type is not supported.")
        job_name = project_to_import_from.split("/")[-1]
        if job_name[0].isdigit():
            pyiron_job_name = "job_" + job_name
        else:
            pyiron_job_name = job_name
        for ch in list(punctuation):
            if ch in pyiron_job_name:
                pyiron_job_name = pyiron_job_name.replace(ch, "_")
        print(job_name, pyiron_job_name)
        if rel_path:
            rel_path_lst = [pe for pe in rel_path.split("/")[:-1] if pe != ".."]
            pr_import = self.open("/".join(rel_path_lst))
        else:
            pr_import = self.open("/".join(project_to_import_from.split("/")[:-1]))
        if self.db.get_items_dict(
            {"job": pyiron_job_name, "project": pr_import.project_path}
        ):
            print("The job exists already - skipped!")
        else:
            ham = pr_import.create_job(job_type=job_type, job_name=pyiron_job_name)
            ham._job_id = self.db.add_item_dict(ham.db_entry())
            ham.refresh_job_status()
            print("job was stored with the job ID ", str(ham._job_id))
            if not os.path.abspath(project_to_import_from):
                project_to_import_from = os.path.join(self.path, project_to_import_from)
            try:
                ham.from_directory(project_to_import_from.replace("\\", "/"))
            except:
                ham.status.aborted = True
            else:
                ham._import_directory = None
                del ham["import_directory"]
                if copy_raw_files:
                    os.makedirs(ham.working_directory, exist_ok=True)
                    for f in os.listdir(project_to_import_from):
                        src = os.path.join(project_to_import_from, f)
                        if os.path.isfile(src):
                            copyfile(
                                src=src, dst=os.path.join(ham.working_directory, f)
                            )
                    ham.compress()

    def import_from_path(self, path, recursive=True, copy_raw_files=False):
        """
        A method to import jobs into pyiron. Currently, it supports VASP and
        KMC calculations.

        Args:
            path (str): The path of the directory to import
            recursive (bool): True if sub-directories to be imported.
            copy_raw_files (bool): True if the raw files are to be copied.

        """
        if os.path.abspath(path):
            search_path = posixpath.normpath(path.replace("//", "/"))
        else:
            search_path = posixpath.normpath(
                posixpath.join(self.path, path.replace("//", "/"))
            )
        if recursive:
            for x in os.walk(search_path):
                self._calculation_validation(
                    x[0],
                    x[2],
                    rel_path=posixpath.relpath(x[0], search_path),
                    copy_raw_files=copy_raw_files,
                )
        else:
            abs_path = "/".join(search_path.replace("\\", "/").split("/")[:-1])
            rel_path = posixpath.relpath(abs_path, self.path)
            self._calculation_validation(
                search_path,
                os.listdir(search_path),
                rel_path=rel_path,
                copy_raw_files=copy_raw_files,
            )

    def get_structure(self, job_specifier, iteration_step=-1, wrap_atoms=True):
        """
        Gets the structure from a given iteration step of the simulation (MD/ionic relaxation). For static calculations
        there is only one ionic iteration step
        Args:
            job_specifier (str, int): name of the job or job ID
            iteration_step (int): Step for which the structure is requested
            wrap_atoms (bool): True if the atoms are to be wrapped back into the unit cell

        Returns:
            atomistics.structure.atoms.Atoms object
        """
        job = self.inspect(job_specifier)
        snapshot = Atoms().from_hdf(job["input"], "structure")
        if "output" in job.project_hdf5.list_groups() and iteration_step != 0:
            snapshot.cell = job.get("output/generic/cells")[iteration_step]
            snapshot.positions = job.get("output/generic/positions")[iteration_step]
            if "indices" in job.get("output/generic").list_nodes():
                snapshot.indices = job.get("output/generic/indices")[iteration_step]
            if (
                "dft" in job["output/generic"].list_groups()
                and "atom_spins" in job["output/generic/dft"].list_nodes()
            ):
                snapshot.set_initial_magnetic_moments(
                    job.get("output/generic/dft/atom_spins")[iteration_step]
                )
        if wrap_atoms:
            return snapshot.center_coordinates_in_unit_cell()
        else:
            return snapshot

    def _calculation_validation(
        self, path, files_available, rel_path=None, copy_raw_files=False
    ):
        """

        Args:
            path:
            files_available:
            rel_path:
            copy_raw_files (bool):
        """
        if (
            "OUTCAR" in files_available
            or "vasprun.xml" in files_available
            or "OUTCAR.gz" in files_available
            or "vasprun.xml.bz2" in files_available
            or "vasprun.xml.gz" in files_available
        ):
            self.import_single_calculation(
                path, rel_path=rel_path, job_type="Vasp", copy_raw_files=copy_raw_files
            )
        if (
            "incontrol.dat" in files_available
            and "lattice.out" in files_available
            and "lattice.inp" in files_available
        ):
            self.import_single_calculation(
                path, rel_path=rel_path, job_type="KMC", copy_raw_files=copy_raw_files
            )

    @staticmethod
    def inspect_periodic_table():
        return PeriodicTable()

    @staticmethod
    def inspect_emperical_potentials():
        return LammpsPotentialFile()

    @staticmethod
    def inspect_pseudo_potentials():
        return VaspPotential()

    # Graphical user interfaces
    def gui(self):
        """

        Returns:

        """
        ProjectGUI(self)

    def create_pipeline(self, job, step_lst, delete_existing_job=False):
        """
        Create a job pipeline

        Args:
            job (AtomisticGenericJob): Template for the calculation
            step_lst (list): List of functions which create calculations

        Returns:
            FlexibleMaster:
        """
        return pipe(
            project=self,
            job=job,
            step_lst=step_lst,
            delete_existing_job=delete_existing_job,
        )

    # Deprecated methods

    def create_ase_bulk(
        self,
        name,
        crystalstructure=None,
        a=None,
        c=None,
        covera=None,
        u=None,
        orthorhombic=False,
        cubic=False,
    ):
        """
        Creating bulk systems using ASE bulk module. Crystal structure and lattice constant(s) will be guessed if not
        provided.

        name (str): Chemical symbol or symbols as in 'MgO' or 'NaCl'.
        crystalstructure (str): Must be one of sc, fcc, bcc, hcp, diamond, zincblende,
                                rocksalt, cesiumchloride, fluorite or wurtzite.
        a (float): Lattice constant.
        c (float): Lattice constant.
        c_over_a (float): c/a ratio used for hcp.  Default is ideal ratio: sqrt(8/3).
        u (float): Internal coordinate for Wurtzite structure.
        orthorhombic (bool): Construct orthorhombic unit cell instead of primitive cell which is the default.
        cubic (bool): Construct cubic unit cell if possible.

        Returns:

            pyiron.atomistics.structure.atoms.Atoms: Required bulk structure
        """
        # warnings.warn(
        #     "Project.create_ase_bulk is deprecated as of v0.3. Please use Project.create.structure.ase_bulk.",
        #     DeprecationWarning
        # )
        return self.create.structure.ase.bulk(
            name=name,
            crystalstructure=crystalstructure,
            a=a,
            c=c,
            covera=covera,
            u=u,
            orthorhombic=orthorhombic,
            cubic=cubic,
        )

    def create_structure(self, element, bravais_basis, lattice_constant):
        """
        Create a crystal structure using pyiron's native crystal structure generator

        Args:
            element (str): Element name
            bravais_basis (str): Basis type
            lattice_constant (float/list): Lattice constants

        Returns:
            pyiron.atomistics.structure.atoms.Atoms: The required crystal structure

        """
        # warnings.warn(
        #     "Project.create_structure is deprecated as of v0.3. Please use Project.create.structure.structure.",
        #     DeprecationWarning
        # )
        return self.create.structure.crystal(
            element=element,
            bravais_basis=bravais_basis,
            lattice_constant=lattice_constant,
        )

    def create_surface(
        self,
        element,
        surface_type,
        size=(1, 1, 1),
        vacuum=1.0,
        center=False,
        pbc=None,
        **kwargs
    ):
        """
        Generate a surface based on the ase.build.surface module.

        Args:
            element (str): Element name
            surface_type (str): The string specifying the surface type generators available through ase (fcc111,
            hcp0001 etc.)
            size (tuple): Size of the surface
            vacuum (float): Length of vacuum layer added to the surface along the z direction
            center (bool): Tells if the surface layers have to be at the center or at one end along the z-direction
            pbc (list/numpy.ndarray): List of booleans specifying the periodic boundary conditions along all three
                                      directions. If None, it is set to [True, True, True]
            **kwargs: Additional, arguments you would normally pass to the structure generator like 'a', 'b',
            'orthogonal' etc.

        Returns:
            pyiron_atomistics.atomistics.structure.atoms.Atoms instance: Required surface

        """
        # warnings.warn(
        #     "Project.create_surface is deprecated as of v0.3. Please use Project.create.structure.surface.",
        #     DeprecationWarning
        # )
        return self.create.structure.surface(
            element=element,
            surface_type=surface_type,
            size=size,
            vacuum=vacuum,
            center=center,
            pbc=pbc,
            **kwargs
        )

    def create_atoms(
        self,
        symbols=None,
        positions=None,
        numbers=None,
        tags=None,
        momenta=None,
        masses=None,
        magmoms=None,
        charges=None,
        scaled_positions=None,
        cell=None,
        pbc=None,
        celldisp=None,
        constraint=None,
        calculator=None,
        info=None,
        indices=None,
        elements=None,
        dimension=None,
        species=None,
        **qwargs
    ):
        """
        Creates a atomistics.structure.atoms.Atoms instance.

        Args:
            elements (list/numpy.ndarray): List of strings containing the elements or a list of
                                atomistics.structure.periodic_table.ChemicalElement instances
            numbers (list/numpy.ndarray): List of atomic numbers of elements
            symbols (list/numpy.ndarray): List of chemical symbols
            positions (list/numpy.ndarray): List of positions
            scaled_positions (list/numpy.ndarray): List of scaled positions (relative coordinates)
            pbc (boolean): Tells if periodic boundary conditions should be applied
            cell (list/numpy.ndarray): A 3x3 array representing the lattice vectors of the structure
            momenta (list/numpy.ndarray): List of momentum values
            tags (list/numpy.ndarray): A list of tags
            masses (list/numpy.ndarray): A list of masses
            magmoms (list/numpy.ndarray): A list of magnetic moments
            charges (list/numpy.ndarray): A list of point charges
            celldisp:
            constraint (list/numpy.ndarray): A list of constraints
            calculator: ASE calculator
            info (list/str): ASE compatibility
            indices (list/numpy.ndarray): The list of species indices
            dimension (int): Dimension of the structure
            species (list): List of species

        Returns:
            pyiron.atomistics.structure.atoms.Atoms: The required structure instance
        """
        # warnings.warn(
        #     "Project.create_atoms is deprecated as of v0.3. Please use Project.create.structure.atoms.",
        #     DeprecationWarning
        # )
        return self.create.structure.atoms(
            symbols=symbols,
            positions=positions,
            numbers=numbers,
            tags=tags,
            momenta=momenta,
            masses=masses,
            magmoms=magmoms,
            charges=charges,
            scaled_positions=scaled_positions,
            cell=cell,
            pbc=pbc,
            celldisp=celldisp,
            constraint=constraint,
            calculator=calculator,
            info=info,
            indices=indices,
            elements=elements,
            dimension=dimension,
            species=species,
            **qwargs
        )

    def create_element(
        self, parent_element, new_element_name=None, spin=None, potential_file=None
    ):
        """
        Args:
            parent_element (str, int): The parent element eq. "N", "O", "Mg" etc.
            new_element_name (str): The name of the new parent element (can be arbitrary)
            spin (float): Value of the magnetic moment (with sign)
            potential_file (str): Location of the new potential file if necessary

        Returns:
            atomistics.structure.periodic_table.ChemicalElement instance
        """
        # warnings.warn(
        #     "Project.create_element is deprecated as of v0.3. Please use Project.create.structure.element.",
        #     DeprecationWarning
        # )
        return self.create.structure.element(
            parent_element=parent_element,
            new_element_name=new_element_name,
            spin=spin,
            potential_file=potential_file,
        )


class Creator(CreatorCore):
    def __init__(self, project):
        super().__init__(project)
        self._structure = StructureFactory()

    @property
    def structure(self):
        return self._structure