occpy 0.7.2__cp311-cp311-macosx_11_0_arm64.whl → 0.7.4__cp311-cp311-macosx_11_0_arm64.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.
Files changed (13) hide show
  1. bin/occ +0 -0
  2. occpy/__init__.py +1 -35
  3. occpy/_occpy.cpython-311-darwin.so +0 -0
  4. {occpy-0.7.2.dist-info → occpy-0.7.4.dist-info}/METADATA +1 -1
  5. {occpy-0.7.2.dist-info → occpy-0.7.4.dist-info}/RECORD +8 -13
  6. {occpy-0.7.2.dist-info → occpy-0.7.4.dist-info}/WHEEL +1 -1
  7. occpy/core/__init__.py +0 -1
  8. occpy/crystal/__init__.py +0 -1
  9. occpy/dft/__init__.py +0 -1
  10. occpy/isosurface/__init__.py +0 -1
  11. occpy/qm/__init__.py +0 -1
  12. {occpy-0.7.2.dist-info → occpy-0.7.4.dist-info}/entry_points.txt +0 -0
  13. {occpy-0.7.2.dist-info → occpy-0.7.4.dist-info}/licenses/LICENSE.txt +0 -0
bin/occ CHANGED
Binary file
occpy/__init__.py CHANGED
@@ -1,17 +1,7 @@
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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 (
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- set_log_level,
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- set_log_file,
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- set_data_directory,
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- set_num_threads,
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- LogLevel,
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- )
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- from .core import Atom, Element, Molecule, Dimer
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- from .crystal import Crystal
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- from .qm import AOBasis, HartreeFock, Shell, Wavefunction
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- from .dft import DFT
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+ from ._occpy import *
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  # Set up logging first, only log critical errors
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  set_log_level(LogLevel.CRITICAL)
@@ -26,30 +16,6 @@ if not _data_dir.exists():
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  set_data_directory(str(_data_dir))
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- __all__ = [
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- "Atom",
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- "AOBasis",
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- "calculate_crystal_growth_energies",
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- "core",
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- "crystal",
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- "Crystal",
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- "dft",
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- "DFT",
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- "Dimer",
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- "Element",
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- "HartreeFock",
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- "LogLevel",
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- "Molecule",
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- "qm",
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- "set_data_directory",
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- "set_num_threads",
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- "set_log_file",
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- "set_log_level",
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- "Shell",
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- "Wavefunction",
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- ]
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-
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-
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  def run_occ_executable():
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  import subprocess
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  import sys
occpy/_occpy.cpython-311-darwin.so CHANGED
Binary file
{occpy-0.7.2.dist-info → occpy-0.7.4.dist-info}/METADATA RENAMED
@@ -1,6 +1,6 @@
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  Metadata-Version: 2.1
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  Name: occpy
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- Version: 0.7.2
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+ Version: 0.7.4
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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+)
{occpy-0.7.2.dist-info → occpy-0.7.4.dist-info}/RECORD RENAMED
@@ -1,16 +1,11 @@
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- occpy-0.7.2.dist-info/RECORD,,
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- occpy-0.7.2.dist-info/WHEEL,sha256=vqMBchNIsmW0K9HInUQuY_xePW9YD3coNJy6G1Yfto8,114
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- occpy-0.7.2.dist-info/entry_points.txt,sha256=A4GiWZiBEsMWu1jDPAQiDe4HxoDYPNK4hEduZYG1oKg,52
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- occpy-0.7.2.dist-info/METADATA,sha256=9SNFT7APpw9f352F0wkwCsbG60fR_jYlwRCNcgB--hM,6728
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- occpy-0.7.2.dist-info/licenses/LICENSE.txt,sha256=5fvmauGmRic38fyZZuc3YBBPEmgbYKVcRuCb1YLN7UU,781
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- occpy/_occpy.cpython-311-darwin.so,sha256=bjvmYIL1L4CveDQH63puGXwQ_IWhTRHR9c7wYefLFR8,22706336
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- occpy/__init__.py,sha256=gLiJYqL4iZeWTfbbY_tzVG_hHDU8hOQtfNl87g6dH-I,1531
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- occpy/core/__init__.py,sha256=JC4Ik0SIFFAgv0IL7SWJC6yBIK7aXGI67fp9E_DKhjU,28
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- occpy/dft/__init__.py,sha256=ow8XTJl0CHkxmc_lt4T7S6ngp1p4WUgjILe5n2zCtTA,27
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- occpy/crystal/__init__.py,sha256=OnXmaAaqCdT-qUsdCaxzTPsAAkMUgtby8HBSVeGHeNQ,31
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- occpy/isosurface/__init__.py,sha256=0xyQP668dbQd9je5-BxHSIOkjAZwSbmVMO96GX6J6H8,34
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- occpy/qm/__init__.py,sha256=nE3qnqGKWl5VxrUKg2GTC4mOSKMSZTFDfbeV073KvIc,26
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- bin/occ,sha256=2XLYg_wka0H3zyOm5e1Cy3TlDICckDgvZMvROdzY_Bk,25584560
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+ occpy/_occpy.cpython-311-darwin.so,sha256=OLeEtfu-kZ9_dPY1YUaBA59LimKwHrurU-YdHjrLGyI,22799824
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+ occpy/__init__.py,sha256=ixBUKxJdbfXcQs7cE6A6xWSHauwk_qM0pFkusM0aPPg,916
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+ occpy-0.7.4.dist-info/RECORD,,
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+ occpy-0.7.4.dist-info/WHEEL,sha256=5L6PXS-0ArRbkCryu4hw33Ur5yC5FJzjzstZFPScdG0,114
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+ occpy-0.7.4.dist-info/entry_points.txt,sha256=A4GiWZiBEsMWu1jDPAQiDe4HxoDYPNK4hEduZYG1oKg,52
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+ occpy-0.7.4.dist-info/METADATA,sha256=9MYRxK1TtmeOWdFXU7iYO8x31q1rNV8keSP2ko3VCFI,6728
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+ occpy-0.7.4.dist-info/licenses/LICENSE.txt,sha256=5fvmauGmRic38fyZZuc3YBBPEmgbYKVcRuCb1YLN7UU,781
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+ bin/occ,sha256=VlKTKq--CAmhuVgl4COoVUqMiATqDdhwa-PTqcUxCdY,25699680
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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
{occpy-0.7.2.dist-info → occpy-0.7.4.dist-info}/WHEEL RENAMED
@@ -1,5 +1,5 @@
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  Wheel-Version: 1.0
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- Generator: scikit-build-core 0.10.7
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+ Generator: scikit-build-core 0.11.0
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  Root-Is-Purelib: false
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  Tag: cp311-cp311-macosx_11_0_arm64
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occpy/core/__init__.py DELETED
@@ -1 +0,0 @@
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- from .._occpy.core import *
occpy/crystal/__init__.py DELETED
@@ -1 +0,0 @@
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- from .._occpy.crystal import *
occpy/dft/__init__.py DELETED
@@ -1 +0,0 @@
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- from .._occpy.dft import *
occpy/isosurface/__init__.py DELETED
@@ -1 +0,0 @@
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- from .._occpy.isosurface import *
occpy/qm/__init__.py DELETED
@@ -1 +0,0 @@
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- from .._occpy.qm import *