Calphy

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 https://github.com/ICAMS/calphy/pull/27
* update reversible scaling run by srmnitc in https://github.com/ICAMS/calphy/pull/28 (#25 )
* Do not assume all pair_coeff come with a path by pmrv in https://github.com/ICAMS/calphy/pull/23
* Restructure input by srmnitc in https://github.com/ICAMS/calphy/pull/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 https://github.com/ICAMS/calphy/pull/23

**Full Changelog**: https://github.com/ICAMS/calphy/compare/0.9.0...1.0.0

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 )

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

Features

- Fix relative paths automatically 15
- Add to pypi

Add melting point calculation protocol

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.