Commits

Commits on Nov 11, 2022

noncontig passthrough
loriab
committedNov 11, 2022

Commits on Oct 31, 2022

Update changelog.rst
loriab
authoredOct 31, 2022
update after pint v0.20 rearrangement (MolSSI#297 )
loriab
authoredOct 31, 2022

Commits on Jun 13, 2022

0.25 changelog (MolSSI#292 )
loriab
authoredJun 13, 2022

Commits on Jun 11, 2022

Update README.md
loriab
authoredJun 11, 2022

Commits on Jun 9, 2022

overzealous autodocs removal (MolSSI#290 )
loriab
authoredJun 9, 2022

Commits on Jun 7, 2022

Pydanticdocs (MolSSI#289 )
loriab
authoredJun 7, 2022

Commits on Jun 6, 2022

Use empty dictionary for empty native_files to maintain consistency w… (MolSSI#285 )

coltonbh
and
loriab
authoredJun 6, 2022

Commits on Mar 24, 2022

fix circular import in docs (MolSSI#286 )
loriab
authoredMar 24, 2022

Commits on Nov 18, 2021

Update changelog.rst
loriab
authoredNov 18, 2021
protocol for retaining DSL files (MolSSI#275 )
loriab
authoredNov 18, 2021

Commits on Oct 22, 2021

Allow multiple input molecules for torsiondrives (MolSSI#281 )
jthorton
authoredOct 22, 2021

Commits on Sep 23, 2021

Update changelog.rst
loriab
authoredSep 23, 2021
collect qcschema samples (MolSSI#280 )
loriab
authoredSep 23, 2021
nwchem ghosts, cancel list return for array properties (MolSSI#276 )
loriab
authoredSep 23, 2021

Commits on Sep 21, 2021

Update docs-cf.yaml (MolSSI#278 )
loriab
authoredSep 21, 2021
try pushing docs only from master (MolSSI#279 )
loriab
authoredSep 21, 2021

Commits on Sep 16, 2021

switch docs from rtd to GH pages (MolSSI#277 )
loriab
authoredSep 16, 2021

Commits on Sep 2, 2021

better molecule-from-string error message (MolSSI#274 )
loriab
authoredSep 2, 2021

Commits on Sep 1, 2021

Update requirements.yml (MolSSI#273 )
loriab
authoredSep 1, 2021

Commits on Aug 26, 2021

add return_gradient property (MolSSI#272 )
loriab
authoredAug 26, 2021
rel diff in array compare, symm in gamess str, more digits in Mol ctor (MolSSI#271 )
loriab
authoredAug 26, 2021
Add initial torsion drive models (MolSSI#268 )

SimonBoothroyd
and
loriab
authoredAug 26, 2021

Commits on Jun 30, 2021

Add plain msgpack serialization (MolSSI#267 )

bennybp
and
loriab
authoredJun 30, 2021

Commits on Jun 29, 2021

Merge pull request MolSSI#266 from loriab/docs1
bennybp
authoredJun 29, 2021
add summary info to failed array compare_values()
loriab
committedJun 29, 2021

Commits on Jun 4, 2021

one more dataclasses
loriab
committedJun 4, 2021
pydantic >= 1.8.2
loriab
committedJun 4, 2021

Commits on Jun 2, 2021

fixing search path construction (MolSSI#265 )

sheepforce
and
loriab
authoredJun 2, 2021

Commits on May 17, 2021

changelog v0.20 (MolSSI#263 )
loriab
authoredMay 17, 2021

Commits on May 12, 2021

Merge pull request MolSSI#261 from loriab/docs1
loriab
authoredMay 12, 2021
Merge pull request MolSSI#260 from SinaMostafanejad/master
loriab
authoredMay 12, 2021

Commits on Apr 21, 2021

typehints in docs
loriab
committedApr 21, 2021

Commits on Mar 31, 2021

adds QCElemental's Docs Google Tag Manager container for GA4
SinaMostafanejad
committedMar 31, 2021

Commits on Mar 14, 2021

Allow to write Fortran header from codata (MolSSI#257 )
awvwgk
authoredMar 14, 2021