Merge pull request #3588 from GreatRSingh/deep-1

DFT Utilities [PR-1] [Config | Ztypes]

deepchem/utils/dft_utils/__init__.py

@@ -0,0 +1,15 @@
+"""
+Density Functional Theory utilities.
+"""
+# flake8: noqa
+import logging
+
+logger_ = logging.getLogger(__name__)
+
+from deepchem.utils.dft_utils.config import config
+
+try:
+    from deepchem.utils.dft_utils.datastruct import ZType
+except ModuleNotFoundError as e:
+    logger_.warning(
+        f'Skipped loading some Pytorch utilities, missing a dependency. {e}')

deepchem/utils/dft_utils/config.py

@@ -0,0 +1,42 @@
+"""
+Density Function Theory Configuration Utilities.
+"""
+
+from dataclasses import dataclass
+
+__all__ = ["config"]
+
+
+@dataclass
+class _Config(object):
+    """Contains the configuration for the DFT module
+
+    Examples
+    --------
+    >>> from deepchem.utils.dft_utils.config import config
+    >>> Memory_usage = 1024**4 # Sample Memory usage by some Object/Matrix
+    >>> if Memory_usage > config.THRESHOLD_MEMORY :
+    ...     print("Overload")
+    Overload
+
+    Attributes
+    ----------
+    THRESHOLD_MEMORY: int (default=10*1024**3)
+        Threshold memory (matrix above this size should not be constructed)
+    CHUNK_MEMORY: int (default=16*1024**2)
+        The memory for splitting big tensors into chunks.
+    VERBOSE: int (default=0)
+        Allowed Verbosity level (Defines the level of detail)
+        Used by Looger for maintaining Logs.
+
+    Usage
+    -----
+    1. HamiltonCGTO: Usage it for splitting big tensors into chunks.
+
+    """
+    THRESHOLD_MEMORY: int = 10 * 1024**3  # in Bytes
+    CHUNK_MEMORY: int = 16 * 1024**2  # in Bytes
+    VERBOSE: int = 0
+
+
+config = _Config()

deepchem/utils/dft_utils/datastruct.py

@@ -0,0 +1,14 @@
+"""
+Density Functional Theory Data Structure Utilities
+"""
+from typing import Union, TypeVar
+
+import torch
+
+__all__ = ["ZType"]
+
+T = TypeVar('T')
+P = TypeVar('P')
+
+# type of the atom Z
+ZType = Union[int, float, torch.Tensor]

deepchem/utils/dft_utils/test/test_config.py

@@ -0,0 +1,12 @@
+"""
+Test for DFT Config Utilities
+"""
+
+from deepchem.utils.dft_utils.config import config
+
+
+def test_config():
+    conf = config
+    assert conf.THRESHOLD_MEMORY == 10 * 1024**3
+    assert conf.CHUNK_MEMORY == 16 * 1024**2
+    assert conf.VERBOSE == 0

docs/source/api_reference/utils.rst

@@ -296,6 +296,10 @@ The utilites here are used to create an object that contains information about a
 .. autoclass:: deepchem.utils.dftutils.SpinParam
   :members:
 
+.. autoclass:: deepchem.utils.dft_utils.config._Config
+  :members:
+
+
 Pytorch Utilities
 -----------------