v0.5.3

Add wheel upload step to release

v0.5.2

Full Changelog: v0.5.1...v0.5.2

v0.5.1

Set occ basis path

Linux/MacOS

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

Windows

$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:

xattr -rc FILE

What's Changed

• Add support for ECPs, using XTB binary for interaction energies by @peterspackman in #5

Full Changelog: v0.4.1...v0.5.1

v0.5.0

Bump version number

v0.4.9

Bump version to 0.4.9

v0.4.8

Bump version number to 0.4.8

v0.4.7

Bump version to 0.4.7

v0.4.6

Bump version to 0.4.6, add spherical flag to occ elat

v0.4.5

Set occ basis path

Linux/MacOS

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

Windows

$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:

xattr -rc FILE

What's Changed

• Add support for ECPs, using XTB binary for interaction energies by @peterspackman in #5

Full Changelog: v0.2a...v0.4.5

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.