1.5.0

What's Changed

• Remove old compint by @srmnitc in #210

Notes

This introduces significant changes to composition scaling. Now only a scalar value is calculated.

1.4.13

What's Changed

• Ordering bug by @srmnitc in #209

Notes

Fixes a crucial bug in which atom types were ordered based on the ASE version used.

1.4.12

What's Changed

• Fix cs by @srmnitc in #202
• fix n_iteration issue by @srmnitc in #203
• fix minor issue in comp trf by @srmnitc in #204
• Fix for cmdargs (kokkos) by @Leimeroth in #205
• Rethink swap by @srmnitc in #207
• Preserve logs by @srmnitc in #208

Full Changelog: 1.4.6...1.4.12

1.4.6

What's Changed

• update input to check element ordering explicitely by @srmnitc in #196
• Pd fixes by @srmnitc in #197
• Fix meam by @srmnitc in #198
• Fix module command by @srmnitc in #199
• remove old handlers before new by @srmnitc in #200

1.4.5

What's Changed

• Fix comp by @srmnitc in #195

1.4.4

What's Changed

• Get energy dissipation by @srmnitc in #185
• Fetch mp by @srmnitc in #191
• Change all np.NaN to np.nan by @srmnitc in #193

1.4.3

What's Changed

• example 7 bug fix and tests/test_ex07 inclusion by @Varun-nair1997 in #173
• bug fix by @srmnitc in #175
• Fix bug solid by @srmnitc in #177

New Contributors

• @Varun-nair1997 made their first contribution in #173

Full Changelog: 1.4.2...1.4.3

1.4.2

What's Changed

• Pull main to add_swap by @srmnitc in #150
• fix import by @srmnitc in #151
• fix np by @srmnitc in #152
• Merge from main by @srmnitc in #154
• update branch by @srmnitc in #161
• Add swap by @srmnitc in #165
• Allow flexible ufm params by @srmnitc in #166
• Bug fix by @srmnitc in #167
• fix ufm params by @srmnitc in #168
• update docs by @srmnitc in #170

Full Changelog: 1.3.13...1.4.2

1.3.13

What's Changed

• Add plotter by @srmnitc in #160
• Update pressure convergence by @srmnitc in #163

Full Changelog: 1.3.11...1.3.13

1.3.11

What's Changed

• Addition of singularity build file and documentation to run calculations using the container. by @SebastianHavens in #144
• Improvements to singularity documentation by @SebastianHavens in #145
• fix free energy by @srmnitc in #148
• Add parse by @srmnitc in #149
• Process fixes by @srmnitc in #153
• Update doc by @srmnitc in #157
• Update cm correction based on https://doi.org/10.1063/5.0044833 by @srmnitc in #159

Full Changelog: 1.3.10...1.3.11