v6.7.0

6.7.0 (2024-05-20)

Features

• pass slurm options via kimmdy.yml config (#432) (11d3056)

v6.6.1

6.6.1 (2024-05-07)

Bug Fixes

• generate matching gro for xtc in trjconv (800de0a)

v6.6.0

6.6.0 (2024-04-25)

Features

• add explicit includes and excludes for modify_top (#427) (c1318c3)
• Expose grappa model and charge type (#430) (57af388)
• modify top tut (#428) (823b7ff)

Bug Fixes

• handle time windows w/ no rates in extrande_mod correctly (f5c3f7c)
• typo (7130aff)

Documentation

• how_to page for analysis (#424) (b35e1c8)

v6.5.0

6.5.0 (2024-03-25)

Features

• Restart from run directory(#410) (40ee0d2)

Bug Fixes

• import get_task_directories from utils (8d4ba4d)

v6.4.1

6.4.1 (2024-03-21)

Bug Fixes

• allow reactions with no chosen recipe (171c7e1)
• colormap normalization (#415) (1238397)
• energy labels sorted correctly (855272f)
• expose arrhenius equation in morse function and fix wrong default value (#417) (58c47b3)
• plot_energy now handles numbers in terms correctly. (c16888b)
• remove pd warning (abc4afe)
• runmanager now handles empty kmcresults correctly. (c94bd2a)

Documentation

• fix docstring (9572791)

v6.4.0

6.4.0 (2024-03-07)

Features

• add focus to grappa parameterizer (#408) (9abe754)

v6.3.0

6.3.0 (2024-03-07)

Features

• allow customizing trjconv output group (#396) (97b5588)
• analysis radical migration tool (#388) (ba4cb0f)

Bug Fixes

• squiggly lines begone (#399) (b1210e4)

v6.2.5

6.2.5 (2024-02-27)

Bug Fixes

• integration tests (#390) (526d888)

v6.2.4

6.2.4 (2024-02-27)

Bug Fixes

• commit rendered docs with force (#391) (144d5ac)

v6.2.3

6.2.3 (2024-02-27)

Bug Fixes

• update dihedrals, make pairs unique (#383) fixes #376 (9283e68)