Py2sambvca

Latest version: v1.4.2

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1.4.2

This patch release adds official support for Python 3.12!

What's Changed
* add python 3.12 by JacksonBurns in https://github.com/JacksonBurns/py2sambvca/pull/35


**Full Changelog**: https://github.com/JacksonBurns/py2sambvca/compare/v1.4.1...v1.4.2

1.4.1

This patch release fixes a packaging bug in v1.4.0 (see 34). Thanks to GwydionJon for catching the error!

What's Changed
* `setup.py` - add `radii_tables` to include by JacksonBurns in https://github.com/JacksonBurns/py2sambvca/pull/34


**Full Changelog**: https://github.com/JacksonBurns/py2sambvca/compare/v1.4.0...v1.4.1

1.4.0

Release Highlights
This minor release of `py2sambvca` adds a new optional parameter to the `py2sambvca` constructor: `radii_table`. By passing in a dictionary of atomic symbol abbreviations mapped to atomic radii, you can customize the behavior of Sambvca21. For convenience, the default behavior of `py2sambvca` is to use the modified bondii radii from the original publication (`default`), though the original van der walls radii are now also available with the option `vdw`.

This minor release maintains complete backwards compatibility with all releases of `py2sambvca` v1.0+

What's Changed
* Make Radii Table Modular via Argument by JacksonBurns in https://github.com/JacksonBurns/py2sambvca/pull/27


**Full Changelog**: https://github.com/JacksonBurns/py2sambvca/compare/v1.3.4...v1.4.0

1.3.4

Thanks to andre-cloud a bug was found and fixed in which molecules of a sufficient size (total free volume greater than or equal to 1,000 cubic angstroms) could not be read!

`py2sambvca` v1.3.4 maintains complete backwards compatibility with all v1.x releases.

Some minor formatting changes were also introduced in the source code.

What's Changed
* Fix bug in retrieving results for molecules with V_free >=1000 by JacksonBurns in https://github.com/JacksonBurns/py2sambvca/pull/32
* bump version for patch release by JacksonBurns in https://github.com/JacksonBurns/py2sambvca/pull/33


**Full Changelog**: https://github.com/JacksonBurns/py2sambvca/compare/v1.3.3...v1.3.4

1.3.3

This patch release officially adds support for Python 3.11 :tada:

There has also been a small update in the README, as well as some QOL changes in the constant integration and automatic reviews GitHub actions.

What's Changed
* Combine all CI into one Workflow & Change Coverage Reviewer to wait until Ready for Review by JacksonBurns in https://github.com/JacksonBurns/py2sambvca/pull/30


**Full Changelog**: https://github.com/JacksonBurns/py2sambvca/compare/v1.3.2...v1.3.3

1.3.2

In addition to some quality of life improvements for the GitHub repository, this release also includes one small update to `py2sambvca`: `calc()` will now provide a more helpful error if the `sambvca` executable cannot be found.

What's Changed
* Update README.md by JacksonBurns in https://github.com/JacksonBurns/py2sambvca/pull/21
* improved executable-related error handling by JacksonBurns in https://github.com/JacksonBurns/py2sambvca/pull/25
* add enhanced CI for python versions by JacksonBurns in https://github.com/JacksonBurns/py2sambvca/pull/26


**Full Changelog**: https://github.com/JacksonBurns/py2sambvca/compare/v1.3.1...v1.3.2

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