Issues
- 1
- 0
integrate setup.cfg into pyproject.toml
#94 opened by orbeckst - 0
Need to support python 3.12
#92 opened by xiki-tempula - 0
0.9.0 release
#91 opened by xiki-tempula - 3
Used codecov with token
#85 opened by orbeckst - 2
- 7
- 1
release 0.7.0
#82 opened by orbeckst - 1
automate deployment
#79 opened by orbeckst - 19
AMBER tests could be clearer
#65 opened by DrDomenicoMarson - 1
AMBER - more test file are needed
#69 opened by DrDomenicoMarson - 0
adopt NEP29
#77 opened by orbeckst - 1
test AMBER data sets
#49 opened by orbeckst - 3
docs are not built on RTD on PRs
#54 opened by orbeckst - 7
Better CI for checking the files.
#62 opened by xiki-tempula - 2
- 4
- 2
release 0.6.0
#63 opened by orbeckst - 1
cron CI fails with codecov "too many uploads"
#58 opened by orbeckst - 2
make 0.5.0
#45 opened by orbeckst - 0
test NAMD datasets
#50 opened by orbeckst - 0
test GROMACS datasets
#51 opened by orbeckst - 1
test GOMC datasets
#52 opened by orbeckst - 1
- 1
run tests through GitHub actions CI
#38 opened by orbeckst - 1
release 0.4.0
#42 opened by orbeckst - 2
release 0.2.0
#25 opened by orbeckst - 1
GOMC parser does not load benzene files
#35 opened by msoroush - 0
Adding GOMC free energy data sets
#33 opened by msoroush - 2
add zenodo DOI
#26 opened by orbeckst - 7
include NAMD dataset
#17 opened by orbeckst - 9
include Gromacs extended ensemble data set
#4 opened by orbeckst - 1
include Amber FEP test data
#5 opened by orbeckst - 0
replace sklearn Bunch with own code
#8 opened by orbeckst - 0
add version information
#9 opened by orbeckst - 0
AMBER FEP dataset
#20 opened by orbeckst - 1
release 0.1.0
#2 opened by orbeckst - 4