occpy 0.7.2__cp312-abi3-macosx_11_0_arm64.whl → 0.7.3__cp312-abi3-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 (12) hide show
  1. occpy/__init__.py +1 -35
  2. occpy/_occpy.abi3.so +0 -0
  3. {occpy-0.7.2.dist-info → occpy-0.7.3.dist-info}/METADATA +1 -1
  4. {occpy-0.7.2.dist-info → occpy-0.7.3.dist-info}/RECORD +7 -12
  5. occpy/core/__init__.py +0 -1
  6. occpy/crystal/__init__.py +0 -1
  7. occpy/dft/__init__.py +0 -1
  8. occpy/isosurface/__init__.py +0 -1
  9. occpy/qm/__init__.py +0 -1
  10. {occpy-0.7.2.dist-info → occpy-0.7.3.dist-info}/WHEEL +0 -0
  11. {occpy-0.7.2.dist-info → occpy-0.7.3.dist-info}/entry_points.txt +0 -0
  12. {occpy-0.7.2.dist-info → occpy-0.7.3.dist-info}/licenses/LICENSE.txt +0 -0
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.abi3.so CHANGED
Binary file
{occpy-0.7.2.dist-info → occpy-0.7.3.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: 0.7.3
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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-0.7.3.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=nNzOmyc1EH0aMTUpZ5OCKoOvWFo4Z0uKT68l__W3ziM,113
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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/__init__.py,sha256=gLiJYqL4iZeWTfbbY_tzVG_hHDU8hOQtfNl87g6dH-I,1531
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- occpy/_occpy.abi3.so,sha256=ghc2ZVVHMsglG7oRZy55Wz2jgUE-z5ACeZrDlef9GUI,22689872
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- occpy/core/__init__.py,sha256=JC4Ik0SIFFAgv0IL7SWJC6yBIK7aXGI67fp9E_DKhjU,28
9
- occpy/dft/__init__.py,sha256=ow8XTJl0CHkxmc_lt4T7S6ngp1p4WUgjILe5n2zCtTA,27
10
- occpy/crystal/__init__.py,sha256=OnXmaAaqCdT-qUsdCaxzTPsAAkMUgtby8HBSVeGHeNQ,31
11
- occpy/isosurface/__init__.py,sha256=0xyQP668dbQd9je5-BxHSIOkjAZwSbmVMO96GX6J6H8,34
12
- occpy/qm/__init__.py,sha256=nE3qnqGKWl5VxrUKg2GTC4mOSKMSZTFDfbeV073KvIc,26
1
+ occpy/__init__.py,sha256=ixBUKxJdbfXcQs7cE6A6xWSHauwk_qM0pFkusM0aPPg,916
2
+ occpy/_occpy.abi3.so,sha256=5QAPJvAFZTvlT_YHNnKaf8H6BEl4Jl6OYm8WEF1F_xI,22689744
13
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  bin/occ,sha256=2XLYg_wka0H3zyOm5e1Cy3TlDICckDgvZMvROdzY_Bk,25584560
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+ occpy-0.7.3.dist-info/RECORD,,
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+ occpy-0.7.3.dist-info/WHEEL,sha256=nNzOmyc1EH0aMTUpZ5OCKoOvWFo4Z0uKT68l__W3ziM,113
6
+ occpy-0.7.3.dist-info/entry_points.txt,sha256=A4GiWZiBEsMWu1jDPAQiDe4HxoDYPNK4hEduZYG1oKg,52
7
+ occpy-0.7.3.dist-info/METADATA,sha256=ecdAWMhqxo_HOMHNB4eSD6GsNwgUQSCMFTilsaYg--w,6728
8
+ occpy-0.7.3.dist-info/licenses/LICENSE.txt,sha256=5fvmauGmRic38fyZZuc3YBBPEmgbYKVcRuCb1YLN7UU,781
14
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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/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 *
{occpy-0.7.2.dist-info → occpy-0.7.3.dist-info}/WHEEL RENAMED
File without changes