cbc-univie / transformato

Set up relative free energy calculations using a common scaffold

https://cbc-univie.github.io/transformato/

MIT License

22 stars 6 forks source link

read in str files #81

Closed JohannesKarwou closed 2 years ago

JohannesKarwou commented 2 years ago

Currently it's only possible to read in the topology (rtf) and parameter (prm) as two files, the option to read in (str) files, a combined version of rtf and prm file would be very helpful

codecov-commenter commented 2 years ago

Codecov Report

Merging #81 (352a22b) into master (2d503aa) will decrease coverage by 0.09%. The diff coverage is 61.11%.