occpy 0.5.7__cp312-abi3-macosx_10_15_universal2.whl → 0.6.2__cp312-abi3-macosx_10_15_universal2.whl

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Files changed (13) hide show
  1. bin/occ +0 -0
  2. occpy/_occpy.abi3.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.abi3.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/__init__.py,sha256=qVOm_6UPBFJdCGomi-NBwFn-_n8EGy3-aq790dlhB_4,73
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- occpy/_occpy.abi3.so,sha256=nJhytBwlG3VSXxqS_o9KsLKgB4F-orI2O1TMVSTegZI,46294107
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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=1bXKveO1GQZR0J09rf2n8G5bVKOVVxLuqrJ6BxHL0C0,118
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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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+ occpy/_occpy.abi3.so,sha256=SCnEn4_7nxSdRPC0tQOCRSs3UF5YgJicKWkQjpXDXSk,47933312
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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=w5Ur9Q5Es_Z4FPIMBohHeywASZGk460ur09HFt0FRwM,119
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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: cp312-abi3-macosx_10_15_universal2
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