1.1.3

Full Changelog: 1.1.1...1.1.3

1.1.1

What's Changed

• Fix issues with spring constant and add validation by @srmnitc in #39
• Update/pressure by @srmnitc in #40

Full Changelog: 1.0.4...1.1.1

1.0.4

What's Changed

• fix pressure logging by @srmnitc in #36
• Feature/spring constants by @srmnitc in #37
• Feature/structure by @srmnitc in #34

1.0.3

Bump version: 1.0.2 → 1.0.3

1.0.2

Update License

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