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Releases: peterspackman/occ

v0.7.3

30 Jan 05:10
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Restructure python bindings to workaround submodule limitations when …

v0.7.2

30 Jan 01:35
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Highlights:

  • Significantly expanding the python bindings.
  • CLI can now be run using uv tool run occpy if you're using uv.
  • Changed default when using occ cg to not antisymmetrize the solvent contributions, now behind a flag --asymmetric-solvent-contribution
  • Automatic building of WASM/pyodide python module, though pypi doesn't accept wasm uploads just yet...

Full Changelog from last release: v0.6.12...v0.7.2

v0.7.1

30 Jan 00:14
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Fix compilation issue on windows due to missing include

v0.6.12

15 Jan 04:54
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Bump version number for occ, occpy for wasm deployment

v0.6.11

13 Jan 07:18
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Fix error loading dimer energies from file, bump version number to 0.…

v0.6.9

13 Jan 04:05
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Add method to parse crystal from cif string, update occpy, fix bug in…

v0.6.8

07 Jan 00:41
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Bump version number to 0.6.8

v0.6.7

06 Jan 02:36
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Bump version number to 0.6.7, change wheel build to use uv

v0.6.6

15 Nov 09:17
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Mark permutation symmetry in output json, bump version number

v0.6.5

11 Nov 12:46
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Add --chelpg file output for point charges, bump version number