v0.5

What's Changed

• documentation link by @florianjoerg in #120
• update python version by @JohannesKarwou in #119
• Avoid importing tf_routes by @JohannesKarwou in #118
• Update analysis.py by @JohannesKarwou in #121
• Another cleanup by @JohannesKarwou in #122

New Contributors

• @florianjoerg made their first contribution in #120

Full Changelog: v0.4...v0.5

v0.4

What's Changed

• Create label.yml by @JohannesKarwou in #91
• Include Black formatting in GH by @JohannesKarwou in #92
• save endstate results as pickle by @JohannesKarwou in #95
• integrate ASFE into the main mutation.py file by @JohannesKarwou in #90
• create conda package for transformato by @JohannesKarwou in #93
• improving charmm domdec support by @JohannesKarwou in #94
• update the handling of lp to the current parmed version by @JohannesKarwou in #89
• improving usability by @JohannesKarwou in #96
• Fixing minor problems with some GH actions by @JohannesKarwou in #99
• No multiple restraints on atom & switch to single topology for restraint generation by @agrass15268 in #104
• Remove irritating name by @JohannesKarwou in #101
• updated parmed by @JohannesKarwou in #111
• new find_mcs function for exclusion of hydrogens by @JohannesKarwou in #110
• adapting name for checking torison atoms by @JohannesKarwou in #112
• adapt some packages by @JohannesKarwou in #117

Full Changelog: v0.3...v0.4

v0.3

transformato can now be used together with the endstate corrections package (https://github.com/wiederm/endstate_correction) for correcting asfe.

What's Changed

• updated overview figure by @JohannesKarwou in #79
• Potential shapes by @agrass15268 in #80
• read in str files by @JohannesKarwou in #81
• Update .gitattributes by @JohannesKarwou in #83
• pin version of pymbar by @JohannesKarwou in #86
• Merging dev_doc into main by @JohannesKarwou in #87
• Create warning for overlap by @JohannesKarwou in #82
• absolute solvation by @JohannesKarwou in #75
• integrating endstate corrections into TF by @JohannesKarwou in #88

Full Changelog: v0.2...v0.3

v0.2

Release for calculation of relative binding free energies

v0.1

Release for reference solvation free energy calculations for the Loeffler system with openMM/CHARMM