pylj

What's Changed

• added different particle types exclusive interactions to md by @maximillian-dolan in https://github.com/arm61/pylj/pull/68

Full Changelog: https://github.com/arm61/pylj/compare/1.5.1...1.5.2

What's Changed

• added interactive features to first_principles example notebook by @maximillian-dolan in https://github.com/arm61/pylj/pull/67

Full Changelog: https://github.com/arm61/pylj/compare/1.5.0...1.5.1

What's Changed

• added interactive features to first_principles example notebook by @maximillian-dolan in https://github.com/arm61/pylj/pull/67

Full Changelog: https://github.com/arm61/pylj/compare/1.5.0...1.5.1

What's Changed

• Fixing examples Jupyter notebooks and adding Dockerfile by @fab4100 in https://github.com/arm61/pylj/pull/52
• changed jit to njit by @maximillian-dolan in https://github.com/arm61/pylj/pull/59
• adjusted into setup and update scripts so plt widget works by @maximillian-dolan in https://github.com/arm61/pylj/pull/60
• Fixed continuous integration methods by @maximillian-dolan in https://github.com/arm61/pylj/pull/62
• correcting LJ sigma epsilon energy by @maximillian-dolan in https://github.com/arm61/pylj/pull/63
• Changed forcefields to be class based by @maximillian-dolan in https://github.com/arm61/pylj/pull/65
• Create release.yml by @maximillian-dolan in https://github.com/arm61/pylj/pull/66

New Contributors

• @fab4100 made their first contribution in https://github.com/arm61/pylj/pull/52
• @maximillian-dolan made their first contribution in https://github.com/arm61/pylj/pull/59

Full Changelog: https://github.com/arm61/pylj/compare/1.3.4...1.5.0

Add new release for zenodo json to work

Now has some numba support to speed up the pure-python implementations

Also the code is black formatted for better readability

Newest version, now with:

• CITATION file
• Buckingham potential

The use of non-Lennard-Jones potential models has now been cleared up, and @symmy596 has added as rather lovely Buckingham potential.

Fixed appveyor releasing

Added jupyter as a requirement

New functionality:

• The ability to have a single custom plot alongside the simulation cell visual, more details (https://pylj.readthedocs.io/en/latest/sample.html#pylj.sample.CellPlus)

Fixed a bug in the generation of the time-averaged RDF.

Improved the initial velocity assignment such that it is more meaningful.

There is now support for custom forcefields to be used.

Repair to the mean squared displacement calculation.

Release for JOSE DOI