occpy 0.5.7__cp39-cp39-macosx_10_15_universal2.whl → 0.6.2__cp39-cp39-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.
Files changed (13) hide show
  1. bin/occ +0 -0
  2. occpy/_occpy.cpython-39-darwin.so +0 -0
  3. {occpy-0.5.7.dist-info → occpy-0.6.2.dist-info}/METADATA +3 -4
  4. {occpy-0.5.7.dist-info → occpy-0.6.2.dist-info}/RECORD +12 -7
  5. {occpy-0.5.7.dist-info → occpy-0.6.2.dist-info}/WHEEL +1 -1
  6. share/occ/basis/def2-mtzvpp-rij.json +4263 -0
  7. share/occ/basis/def2-mtzvpp.json +28241 -0
  8. share/occ/solvent/dielectric_constants.json +1971 -0
  9. share/occ/solvent/dielectrics.json +181 -0
  10. share/occ/solvent/draco.json +210 -0
  11. share/occ/solvent/smd.json +1971 -0
  12. occpy-0.5.7.dist-info/entry_points.txt +0 -0
  13. {occpy-0.5.7.dist-info → occpy-0.6.2.dist-info}/licenses/LICENSE.txt +0 -0
bin/occ CHANGED
Binary file
occpy/_occpy.cpython-39-darwin.so CHANGED
Binary file
{occpy-0.5.7.dist-info → occpy-0.6.2.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: 0.5.7
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+ Version: 0.6.2
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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+)
@@ -8,7 +8,6 @@ Project-URL: Homepage, https://github.com/peterspackman/occ
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  Requires-Python: >=3.8
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  Requires-Dist: numpy
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  Description-Content-Type: text/markdown
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- License-File: LICENSE.txt
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  # Open Computational Chemistry (OCC)
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  <img src="https://github.com/peterspackman/occ/raw/main/docs/static/occ.png" width=640/>
@@ -163,9 +162,9 @@ By default `occ -h` will print out its usage options, but basic usage
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  given a geometry e.g. `h2o.xyz` format would be:
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  ```
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- occ h2o.xyz b3lyp 6-31g
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+ occ scf h2o.xyz b3lyp 6-31g
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  ```
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  ### Basis set locations
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- *note* The path the `occ` will use to search for basis sets can be configured with the `OCC_BASIS_PATH` environment variable,
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+ *note* The path the `occ` will use to search for basis sets can be configured with the `OCC_DATA_PATH` environment variable,
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  or you can simply make the basis set available in your working directory.
{occpy-0.5.7.dist-info → occpy-0.6.2.dist-info}/RECORD RENAMED
@@ -1,11 +1,14 @@
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- occpy/_occpy.cpython-39-darwin.so,sha256=5m1GnLlXJbPtq63VRETupskJTeqiMRD8y0JCs-Q5cYY,46310600
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+ occpy/_occpy.cpython-39-darwin.so,sha256=ql_-S_agyfsFMtx4yZmKzGvfPtbP_p2ZbLDwVes8wGI,47949744
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  occpy/__init__.py,sha256=qVOm_6UPBFJdCGomi-NBwFn-_n8EGy3-aq790dlhB_4,73
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- bin/occ,sha256=D1uuHUNmW9_w9yCBlZ7mNCggHOWZRqS3C0pgqIhMAoI,50637824
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- occpy-0.5.7.dist-info/RECORD,,
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- occpy-0.5.7.dist-info/WHEEL,sha256=hS0s4YOhCeP5tTlWpt_qpFtcuMLjErdoG5JBJ-Abhtw,117
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- occpy-0.5.7.dist-info/entry_points.txt,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
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- occpy-0.5.7.dist-info/METADATA,sha256=HrGHr0oDprnTjKM_gXrE0MCc0SidXxoDYvftEPDb2PE,6133
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- occpy-0.5.7.dist-info/licenses/LICENSE.txt,sha256=5fvmauGmRic38fyZZuc3YBBPEmgbYKVcRuCb1YLN7UU,781
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+ bin/occ,sha256=EXWPjPJYzhTyQ4uRkxsFEczRH2WzTkqxV5uuAJvKZQE,55015632
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+ occpy-0.6.2.dist-info/RECORD,,
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+ occpy-0.6.2.dist-info/WHEEL,sha256=Ga_dYzQwxnGg8hLil0H-XFWQksZQKeUsLo3G7vGF0PM,118
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+ occpy-0.6.2.dist-info/METADATA,sha256=fdDdtwo6MmMwVUW81S1cyu-DEeSRnvEkWm1tjQS6FKo,6110
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+ occpy-0.6.2.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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+ share/occ/solvent/draco.json,sha256=-xoJULrZ6pQX4GxYN-s3JsXpuwMnG_tlWp36LxRfhoY,13140
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  share/occ/basis/pcseg-0.json,sha256=qhglPPcgp61HOZK5RNL8HII79Yq7N5o8L_Ac6lGsxJE,166001
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  share/occ/basis/3-21g.json,sha256=NfvlvEwx4kvMhzx7W50hJ6aFIGRHrlSoQ4riFOQnTEw,264009
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  share/occ/basis/def2-tzvpd.json,sha256=lv9pORvpYJYEQi8aMvkOUjOMgOL62M7rlITA8x1OF40,758730
@@ -13,10 +16,12 @@ share/occ/basis/def2-tzvp.json,sha256=zBnQSRTMZVWgqH_3UWV9NdWp_M81P9JNjqZqZ8eOSA
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  share/occ/basis/cc-pvqz.json,sha256=bZdKRIG20kUGwoUl80Iw3PbMqqVfLMLX8r5UKe0LaQc,518878
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  share/occ/basis/mini.json,sha256=86UaJaxP-ZO7r7FN5gAWrz1KTj04m4RwAV65rTPCm34,344825
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  share/occ/basis/cc-pv5z.json,sha256=Bf3tCLt69EzAuR1z7kPTFqrkFdXGFwGonyg4K-0eyKU,702114
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+ share/occ/basis/def2-mtzvpp.json,sha256=Tp0mQTsxoxPMrgiDmwAMtx-zZHl-fqphzrf_-OJ9qMU,902118
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  share/occ/basis/def2-tzvppd.json,sha256=eQvcSkJQRBkJKiJKjxIAkopbSsbQNWudjNRtM-dBXIw,797441
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  share/occ/basis/def2-tzvpp.json,sha256=-eB5Ss9Y8z351kmPcVE2JWFdD9wFhShfoXYwRypUYLY,999686
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  share/occ/basis/pcseg-1.json,sha256=FWAn-t2bhH8bCVAoDpwZRSoJtAfdWofV9PwdV78YGf8,200970
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  share/occ/basis/aug-pcseg-3.json,sha256=mB6dW3c3OQju3GufISoy2XIy9yvS3XlVaSlv_syiSUQ,488436
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+ share/occ/basis/def2-mtzvpp-rij.json,sha256=iMc6ujPvWcKkaTfXPVToijFkZ4lH2GDydow7TQQaiqk,131825
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  share/occ/basis/def2-svp.json,sha256=_P6fkPsbiCRappOlp6YS5l40WssdfjvsRKk8Wl3z54E,796837
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  share/occ/basis/cc-pvtz.json,sha256=66FqJ4fCWKKrHw5wgY4iL8Ct3-RFPOQsk13_dUhaqIk,385699
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  share/occ/basis/6-31g.json,sha256=G-TBdxklJSZQdhWD0tw1oofzgseg7TP_CkrluR62aD4,176415
{occpy-0.5.7.dist-info → occpy-0.6.2.dist-info}/WHEEL RENAMED
@@ -1,5 +1,5 @@
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  Wheel-Version: 1.0
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- Generator: scikit-build-core 0.8.1
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+ Generator: scikit-build-core 0.9.10
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  Root-Is-Purelib: false
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  Tag: cp39-cp39-macosx_10_15_universal2
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