Upgrade to OpenMOPAC#2417

Merged

hwpang merged 14 commits intomainfrom

May 10, 2023

Commits on May 10, 2023

switch to conda-force mopac in environment.yml, skip install step in CI

JacksonBurns
authored and
rwest
committed
add libfortran for mopac, float cantera to potentially unsupported ver.

JacksonBurns
authored and
rwest
committed
Use newer pydas and pydqed.

JacksonBurns
authored and
rwest
committed
change mopac unit tests

JacksonBurns
authored and
rwest
committed
update documentation regarding use of MOPAC

JacksonBurns
authored and
rwest
committed
delete NO_LICENSE and NO_MOPAC checks since it will now be included always

JacksonBurns
authored and
rwest
committed
format mopac.py with black, remove checks for old unsupported versions

JacksonBurns
authored and
rwest
committed
fix typo (delta not selta), decrease required close enough, format with black

JacksonBurns
authored and
rwest
committed
set reproduce threshold to half a percent

JacksonBurns
authored and
rwest
committed
Update rmgpy/qm/mopac.py

JacksonBurns
and
rwest
committed
black formatting, rename variables for PEP8

JacksonBurns
authored and
rwest
committed
module-level point group dictionary should be all caps (PEP8)

JacksonBurns
authored and
rwest
committed
remove dead, untested, and undocumented MOPAC_DIR lines

JacksonBurns
authored and
rwest
committed
Remove conda-forge::libgfortran-ng>=10.0 from environment.yml for MacOS
rwest
committed