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Recent Releases of Open Computational Chemistry (OCC) - A portable software library and program for quantum chemistry and crystallography

Open Computational Chemistry (OCC) - A portable software library and program for quantum chemistry and crystallography - v0.7.2

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: https://github.com/peterspackman/occ/compare/v0.6.12...v0.7.2

- C++
Published by github-actions[bot] over 1 year ago

Open Computational Chemistry (OCC) - A portable software library and program for quantum chemistry and crystallography - v0.5.2

Full Changelog: https://github.com/peterspackman/occ/compare/v0.5.1...v0.5.2

- C++
Published by github-actions[bot] over 2 years ago

Open Computational Chemistry (OCC) - A portable software library and program for quantum chemistry and crystallography - v0.5.1

Set occ basis path

Linux/MacOS

bash export OCC_BASIS_PATH=/path/to/parent/of/basis/folder

Windows

powershell $env:OCC_BASIS_PATH=C:\path\to\parent\of\basis\folder

Running unsigned binaries on MacOS

You can remove the extended attributes that signify it was downloaded from the internet as follows:

bash xattr -rc FILE

What's Changed

  • Add support for ECPs, using XTB binary for interaction energies by @peterspackman in https://github.com/peterspackman/occ/pull/5

Full Changelog: https://github.com/peterspackman/occ/compare/v0.4.1...v0.5.1

- C++
Published by github-actions[bot] over 2 years ago

Open Computational Chemistry (OCC) - A portable software library and program for quantum chemistry and crystallography - v0.4.5

Set occ basis path

Linux/MacOS

bash export OCC_BASIS_PATH=/path/to/parent/of/basis/folder

Windows

powershell $env:OCC_BASIS_PATH=C:\path\to\parent\of\basis\folder

Running unsigned binaries on MacOS

You can remove the extended attributes that signify it was downloaded from the internet as follows:

bash xattr -rc FILE

What's Changed

  • Add support for ECPs, using XTB binary for interaction energies by @peterspackman in https://github.com/peterspackman/occ/pull/5

Full Changelog: https://github.com/peterspackman/occ/compare/v0.2a...v0.4.5

- C++
Published by github-actions[bot] over 2 years ago

Open Computational Chemistry (OCC) - A portable software library and program for quantum chemistry and crystallography - Paper pre-release

Uploads contain the occ-cg and occ binaries, along with the basis sets folder.

Ignore the tagged commit, this is from the latest git commit associated prior to the upload date.

If you wish to use the program I suggest setting the OCC_BASIS_PATH environment variable to the parent folder of the basis directory.

- C++
Published by peterspackman over 3 years ago