andersle / infretis / 10735228157

Builds Branch Commit Type Ran Committer Via Coverage
10735228157 main Remove unused code (#108) * Removed unused code: - unused imports - unused methods (`metropolis_accept_reject`, restart info writers/readers) - unused classes (`OrderFile` and `EnergyFile`) - unused dask examples - unused tools push web-flow github
63.69
10735085488 main change from float128 to longdouble (#106) * change from float128 to longdouble * Update gromacs.py bug fix when checking gromacs settings due to comments * add lammps fix --------- Co-authored-by: dz24 <daniel.t.zhang@ntnu.no> Co-... push web-flow github
61.21
10727278786 main Remove Dask (#103) * Switch to an internal asyncio-based runner. Still some things to figure out. * Add async runner. * Move run_md async wrapper into the runner. * Comments in asyncrunner & sync task function wrapper. * Remove dask ... push web-flow github
61.21
8595870935 main Update workflows (#91) * Updated to actions/checkout@v4 * Updated to actions/setup-python@v5 * Updated to actions/cache@v4 push web-flow github
62.34
7812707718 main Update README.md (#84) push web-flow github
62.34
7623203216 main Velocity settings (#76) * remove `rescale` and `aimless` options in velocity generation, meaning we now only support aimless shooting and we do not support rescaling the energy to match some total energy at the shooting point * add the H2 diss... push web-flow github
62.38
7395582032 main Update action tj-actions/changed-files to version 41 (#77) * Version bump: tj-actions/changed-files@v41 * Also made use of environment variables to store unsafe outputs. Motivation: https://github.com/tj-actions/changed-files/security/advisor... push web-flow github
53.72
7394783922 main remove titus0 wham scripts (#75) * rm unused * remove command in pyproj --------- Co-authored-by: dz24 <daniel.t.zhang@ntnu.no> push web-flow github
53.72
7232873188 main Update docstrings in classes/* (#68) * Updated of docstrings in classes/ to google style. Other changes: * In system.py: Removed set_vel from the System class. * In path.py: - Removed sorting from the Path class (it was not used anywhere... push web-flow github
52.97
7221300562 main Made spelling errors to warnings. (#73) push web-flow github
52.74
7220429928 main Update spelling workflow to only run on modified files. (#72) * Update spelling workflow to only run on modified files. push web-flow github
52.74
7219772605 main Add workflow for spell check. (#71) Add a workflow to use codespell to check for spelling errors. push web-flow github
52.74
7186501235 main Update docstrings in infretis/core (#60) * Updated docstrings in core.py and tis.py * Removed unused settings. push web-flow github
52.74
7183361869 main Globals (#64) * init * seems run * pass heavy test! * cleaned prints * clean and generalize * ruff and black * revert examples and fix gromacs rgen bug * fix mypy and clean * change to correct type This PR changes chang... push web-flow github
52.77
7115543301 main Add type hints for tis.py (#57) * Added type hints for tis.py push web-flow github
52.63