occpy 0.6.12__cp311-cp311-macosx_10_15_universal2.whl → 0.7.2__cp311-cp311-macosx_10_15_universal2.whl

occpy/__init__.py

@@ -1,11 +1,20 @@
 from pathlib import Path
 import site
 import warnings
-from ._occpy import setup_logging, set_data_directory
-from ._occpy import *
+from ._occpy import (
+    set_log_level,
+    set_log_file,
+    set_data_directory,
+    set_num_threads,
+    LogLevel,
+)
+from .core import Atom, Element, Molecule, Dimer
+from .crystal import Crystal
+from .qm import AOBasis, HartreeFock, Shell, Wavefunction
+from .dft import DFT
 
-# Set up logging first
-setup_logging(0)
+# Set up logging first, only log critical errors
+set_log_level(LogLevel.CRITICAL)
 
 # Get site-packages directory and construct path to data
 _site_packages = Path(site.getsitepackages()[0])
@@ -18,34 +27,41 @@ if not _data_dir.exists():
 set_data_directory(str(_data_dir))
 
 __all__ = [
-    "AOBasis",
-    "AsymmetricUnit",
     "Atom",
-    "BeckeGridSettings",
+    "AOBasis",
     "calculate_crystal_growth_energies",
+    "core",
+    "crystal",
     "Crystal",
-    "CrystalAtomRegion",
-    "CrystalDimers",
-    "CrystalGrowthConfig",
-    "CGDimer",
-    "CGEnergyTotal",
-    "CGResult",
+    "dft",
     "DFT",
     "Dimer",
-    "DimerSolventTerm",
     "Element",
     "HartreeFock",
-    "HF",
-    "HKL",
-    "KS",
-    "LatticeConvergenceSettings",
-    "MolecularOrbitals",
+    "LogLevel",
     "Molecule",
+    "qm",
     "set_data_directory",
     "set_num_threads",
-    "setup_logging",
+    "set_log_file",
+    "set_log_level",
     "Shell",
-    "SymmetryRelatedDimer",
-    "UnitCell",
     "Wavefunction",
 ]
+
+
+def run_occ_executable():
+    import subprocess
+    import sys
+    import os
+    from pathlib import Path
+
+    env = os.environ.copy()
+    site_packages = Path(site.getsitepackages()[0])
+    data_dir = site_packages / "share" / "occ"
+    occ_path = site_packages / "bin" / "occ"
+
+    if data_dir.exists():
+        env["OCC_DATA_PATH"] = str(data_dir)
+
+    subprocess.run([str(occ_path)] + sys.argv[1:], env=env)

occpy/core/__init__.py

@@ -0,0 +1 @@
+from .._occpy.core import *

occpy/crystal/__init__.py

@@ -0,0 +1 @@
+from .._occpy.crystal import *

occpy/dft/__init__.py

@@ -0,0 +1 @@
+from .._occpy.dft import *

occpy/isosurface/__init__.py

@@ -0,0 +1 @@
+from .._occpy.isosurface import *

occpy/qm/__init__.py

@@ -0,0 +1 @@
+from .._occpy.qm import *

{occpy-0.6.12.dist-info → occpy-0.7.2.dist-info}/METADATA

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: occpy
-Version: 0.6.12
+Version: 0.7.2
 Summary: A library for quantum chemistry
 Author-Email: Peter Spackman <peterspackman@fastmail.com>
 Classifier: License :: OSI Approved :: GNU General Public License v3 or later (GPLv3+)
@@ -93,32 +93,33 @@ OCC provides comprehensive functionality for ground-state single-point calculati
 ## Python API Examples
 
 ```python
-import occ
+import occpy
+from occpy import Crystal, Molecule, AOBasis, HartreeFock, DFT
+from occpy.qm import SpinorbitalKind
 
 # Set up basic configuration
-occ.setup_logging(1)  # Configure logging level
-occ.set_data_directory("/path/to/basis/sets")  # Optional: Set basis set path
+occpy.set_log_level(occpy.LogLevel.WARN)  # Configure logging level
+# occpy.set_data_directory("/path/to/basis/sets")  # Optional: Set basis set path
 
 # Load molecule from XYZ file
-mol = occ.Molecule.from_xyz_file("h2o.xyz")
+mol = Molecule.from_xyz_file("h2o.xyz")
 
-# Basic Hartree-Fock calculation
-basis = occ.AOBasis.load("6-31G", mol.atoms())
-hf = occ.HartreeFock(basis)
-scf = hf.scf(unrestricted=False)  # Restricted calculation
-scf.set_charge_multiplicity(0, 1)  # Neutral singlet
+# Basic Restricted Hartree-Fock calculation
+basis = AOBasis.load(mol.atoms(), "6-31G")
+hf = HartreeFock(basis)
+scf = hf.scf()
 energy = scf.run()
 wfn = scf.wavefunction()
 
 # DFT calculation
-dft = occ.DFT("B3LYP", basis)
-ks = dft.scf(unrestricted=False)
+dft = DFT("B3LYP", basis)
+ks = dft.scf(SpinorbitalKind.Unrestricted)
 ks.set_charge_multiplicity(0, 1)
 energy = ks.run()
 
 # Crystal structure analysis
-crystal = occ.Crystal.from_cif_file("structure.cif")
-dimers = crystal.symmetry_unique_dimers(radius=10.0)  # Get unique dimers within 10 Å
+crystal = Crystal.from_cif_file("structure.cif")
+dimers = crystal.symmetry_unique_dimers(10.0)  # Get unique dimers within 10 Å
 ```
 
 For more examples and detailed API documentation, please refer to the [documentation](docs_url_here).

{occpy-0.6.12.dist-info → occpy-0.7.2.dist-info}/RECORD

@@ -1,10 +1,16 @@
-occpy/_occpy.cpython-311-darwin.so,sha256=bfKJzlZUGrDp0Xpc-aVWw-KyJQsjN-wNX4fOWjjvHVA,49614592
-occpy/__init__.py,sha256=wwCFCKiOG5_LxG632l9TXD2nEu6dh8UHIoctRgDarTs,1120
-bin/occ,sha256=xu_iSCNPn66CEfVVtUMrbh2ktdaGxCXY2KJAG8L5Ydg,57091584
-occpy-0.6.12.dist-info/RECORD,,
-occpy-0.6.12.dist-info/WHEEL,sha256=ETXkQbc10mAhmULNsR-VmFqA99mOERkKdHuGT_e-NZM,120
-occpy-0.6.12.dist-info/METADATA,sha256=4wF45_nAxWGdZ4DtJN6j52spUjGgdKDI-ZZSyTlMGi0,6706
-occpy-0.6.12.dist-info/licenses/LICENSE.txt,sha256=5fvmauGmRic38fyZZuc3YBBPEmgbYKVcRuCb1YLN7UU,781
+occpy-0.7.2.dist-info/RECORD,,
+occpy-0.7.2.dist-info/WHEEL,sha256=ETXkQbc10mAhmULNsR-VmFqA99mOERkKdHuGT_e-NZM,120
+occpy-0.7.2.dist-info/entry_points.txt,sha256=A4GiWZiBEsMWu1jDPAQiDe4HxoDYPNK4hEduZYG1oKg,52
+occpy-0.7.2.dist-info/METADATA,sha256=9SNFT7APpw9f352F0wkwCsbG60fR_jYlwRCNcgB--hM,6728
+occpy-0.7.2.dist-info/licenses/LICENSE.txt,sha256=5fvmauGmRic38fyZZuc3YBBPEmgbYKVcRuCb1YLN7UU,781
+occpy/_occpy.cpython-311-darwin.so,sha256=V47oivJqTGpi9eN76UVUM3qTwKOlltGu2dKJhZIFo5I,51706008
+occpy/__init__.py,sha256=gLiJYqL4iZeWTfbbY_tzVG_hHDU8hOQtfNl87g6dH-I,1531
+occpy/core/__init__.py,sha256=JC4Ik0SIFFAgv0IL7SWJC6yBIK7aXGI67fp9E_DKhjU,28
+occpy/dft/__init__.py,sha256=ow8XTJl0CHkxmc_lt4T7S6ngp1p4WUgjILe5n2zCtTA,27
+occpy/crystal/__init__.py,sha256=OnXmaAaqCdT-qUsdCaxzTPsAAkMUgtby8HBSVeGHeNQ,31
+occpy/isosurface/__init__.py,sha256=0xyQP668dbQd9je5-BxHSIOkjAZwSbmVMO96GX6J6H8,34
+occpy/qm/__init__.py,sha256=nE3qnqGKWl5VxrUKg2GTC4mOSKMSZTFDfbeV073KvIc,26
+bin/occ,sha256=MF4bF0AsrHZjEDpXVscSFeV9cMT6SD6upOBbOLPJHes,57631680
 share/occ/solvent/dielectric_constants.json,sha256=GMRldNjqknxVm9ROCDvDrfWhIc9FdIIjGhnAxQwT26c,49229
 share/occ/solvent/dielectrics.json,sha256=E8otdtPhjmZDSOoXnSo2gsM8zV5KVXpt3C8aZ3qyxFM,4854
 share/occ/solvent/smd.json,sha256=GMRldNjqknxVm9ROCDvDrfWhIc9FdIIjGhnAxQwT26c,49229

occpy-0.7.2.dist-info/entry_points.txt

@@ -0,0 +1,3 @@
+[console_scripts]
+occpy = occpy:run_occ_executable
+