occpy 0.6.2__cp312-abi3-macosx_10_15_universal2.whl → 0.6.8__cp312-abi3-macosx_10_15_universal2.whl
This diff represents the content of publicly available package versions that have been released to one of the supported registries. The information contained in this diff is provided for informational purposes only and reflects changes between package versions as they appear in their respective public registries.
- bin/occ +0 -0
- occpy/__init__.py +50 -2
- occpy/_occpy.abi3.so +0 -0
- {occpy-0.6.2.dist-info → occpy-0.6.8.dist-info}/METADATA +3 -3
- {occpy-0.6.2.dist-info → occpy-0.6.8.dist-info}/RECORD +7 -7
- {occpy-0.6.2.dist-info → occpy-0.6.8.dist-info}/WHEEL +1 -1
- {occpy-0.6.2.dist-info → occpy-0.6.8.dist-info}/licenses/LICENSE.txt +0 -0
bin/occ
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Binary file
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occpy/__init__.py
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@@ -1,3 +1,51 @@
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from
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from pathlib import Path
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import site
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import warnings
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from ._occpy import setup_logging, set_data_directory
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from ._occpy import *
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# Set up logging first
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setup_logging(0)
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# Get site-packages directory and construct path to data
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_site_packages = Path(site.getsitepackages()[0])
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_data_dir = _site_packages / "share" / "occ"
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# Warn if directory not found, but continue
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if not _data_dir.exists():
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warnings.warn(f"OCC data directory not found at expected location: {_data_dir}")
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set_data_directory(str(_data_dir))
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__all__ = [
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"AOBasis",
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"AsymmetricUnit",
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"Atom",
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"BeckeGridSettings",
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"calculate_crystal_growth_energies",
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"Crystal",
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"CrystalAtomRegion",
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"CrystalDimers",
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"CrystalGrowthConfig",
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"CGDimer",
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"CGEnergyTotal",
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"CGResult",
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"DFT",
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"Dimer",
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"DimerSolventTerm",
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"Element",
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"HartreeFock",
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"HF",
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"HKL",
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"KS",
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"LatticeConvergenceSettings",
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"MolecularOrbitals",
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"Molecule",
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"set_data_directory",
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"set_num_threads",
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"setup_logging",
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"Shell",
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"SymmetryRelatedDimer",
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"UnitCell",
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"Wavefunction",
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]
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occpy/_occpy.abi3.so
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Metadata-Version: 2.1
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Name: occpy
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Version: 0.6.
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Version: 0.6.8
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Summary: A library for quantum chemistry
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Author-Email: Peter Spackman <peterspackman@fastmail.com>
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Classifier: License :: OSI Approved :: GNU General Public License v3 or later (GPLv3+)
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Project-URL: Homepage, https://github.com/peterspackman/occ
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Requires-Python: >=3.
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Requires-Dist: numpy
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Requires-Python: >=3.10
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Requires-Dist: numpy>1.24.4
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Description-Content-Type: text/markdown
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# Open Computational Chemistry (OCC)
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occpy/__init__.py,sha256=
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occpy/_occpy.abi3.so,sha256=
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bin/occ,sha256
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occpy-0.6.
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occpy-0.6.
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occpy-0.6.
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occpy-0.6.
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occpy/__init__.py,sha256=wwCFCKiOG5_LxG632l9TXD2nEu6dh8UHIoctRgDarTs,1120
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occpy/_occpy.abi3.so,sha256=Lk-wetKdsQzT0KJn0MX1Fd9_rg-gFl2RQl6xau0zLEY,48628928
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bin/occ,sha256=-ndHuII8atwzyoj6CO0KqMHUPRS2440qdLsg4UdMe0I,55868432
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occpy-0.6.8.dist-info/RECORD,,
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occpy-0.6.8.dist-info/WHEEL,sha256=LdfOfqGXhfHYepJbXECEPajpjKWXBVBKBGfxg0ztWlo,119
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occpy-0.6.8.dist-info/METADATA,sha256=A-QWq8PGil48WemacnnYxAozjMFXSpQkqWUvOwyJkTc,6118
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occpy-0.6.8.dist-info/licenses/LICENSE.txt,sha256=5fvmauGmRic38fyZZuc3YBBPEmgbYKVcRuCb1YLN7UU,781
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share/occ/solvent/dielectric_constants.json,sha256=GMRldNjqknxVm9ROCDvDrfWhIc9FdIIjGhnAxQwT26c,49229
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share/occ/solvent/dielectrics.json,sha256=E8otdtPhjmZDSOoXnSo2gsM8zV5KVXpt3C8aZ3qyxFM,4854
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share/occ/solvent/smd.json,sha256=GMRldNjqknxVm9ROCDvDrfWhIc9FdIIjGhnAxQwT26c,49229
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File without changes
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