1.0.0

v1.0.0 is a breaking, complete overhaul of the input parsing in Calphy. The documentation and tests have been updated accordingly.

What's Changed

• enable separate switching times for fe and ts modes by @srmnitc in #27
• update reversible scaling run by @srmnitc in #28 (#25 )
• Do not assume all pair_coeff come with a path by @pmrv in #23
• Restructure input by @srmnitc in #29
  - Potential can be input in a file instead of pair-coeff terms
  - update pscale/tscale methods
  - specify dependencies with version number (#30, #22)

New Contributors

• @pmrv made their first contribution in #23

Full Changelog: 0.9.0...1.0.0

0.9.0

Changes

• Update documentation and add more examples
• Minor renaming of results keys to enable easier parsing

Bug fixes

• Bug fixes for SGE in scheduler

Improvements

• Add traj_interval keyword which enables recording of MD trajectory (#20 )
• Add modes tscale and pscale for direct temperature and pressure scaling (#24 )

0.8.0

Updates

• Update alchemical changes to use hybrid/scale method removing the restriction with fix adapt #18

0.7.2

Features

• Fix relative paths automatically #15
• Add to pypi

0.7.0

Add melting point calculation protocol

0.6.1

The new release significantly changes the LAMMPS backend. The dependence on fix adapt is completely removed, making calphy suitable for use with any interatomic potential implemented in LAMMPS.

0.5.8

First release of calphy