forcebalance icon indicating copy to clipboard operation
forcebalance copied to clipboard

To-do items for Github Actions CI

Open leeping opened this issue 4 years ago • 1 comments

  • EITHER putting the OE license back, OR changing the little remaining functionality that requires it over to SDF (should be possible now that OFFTK supports partial-charges-in-SDF). I'd think that the latter is a better choice since it will remove the need for an OE license in CI and will let @leeping allow PRs from forks.
  • Re-enabling Py27 tests
  • Re-establishing double precision GROMACS builds

leeping avatar Jan 21 '21 06:01 leeping

Some folks have move GROMACS over from Bioconda to Conda Forge. I have a feedstock up that adds double-precision builds - it should be as simple as specifying it in the environment file.

mattwthompson avatar Mar 23 '22 20:03 mattwthompson