cclib

Settings | Report Duplicate

5

I Use This!

High Activity

Commits : Listings

Analyzed 1 day ago. based on code collected 1 day ago.

Commit Message	Contributor	Files Modified	Lines Added	Lines Removed	Code Location	Date
Jul 29, 2024 — Jul 29, 2025 Showing page 6 of 24 Search / Filter on:
Jaguar: implement optstatus	Eric Berquist	More...				2 months ago
See https://github.com/cclib/cclib/commit/f97166ae5ada4f9f789e3689fa81f773e6c415b6 from refs/heads/master	cclib	More...				2 months ago
Merge pull request #1606 from berquist/orca-scancoords-and-scanenergies	Eric Berquist	More...				2 months ago
ORCA: regression test for parsing relaxed scan with CASSCF	Eric Berquist	More...				2 months ago
testScan: implement test for scancoords	Eric Berquist	More...				2 months ago
set_attribute for scancoords in logfileparser	Eric Berquist	More...				2 months ago
move generic scancoords setting to logfileparser	Eric Berquist	More...				2 months ago
testScan: update testnumindices docstring	Eric Berquist	More...				2 months ago
testGeoOpt: update testgeotargets docstring	Eric Berquist	More...				2 months ago
ORCA: clean up regression tests for missing rotational constants	Eric Berquist	More...				2 months ago
ORCA: enable testindices and testoptstatus for scans	Eric Berquist	More...				2 months ago
testScan: remove requirement that input coords are stationary point	Eric Berquist	More...				2 months ago
testScan: remove assumption about geovalues for convergence	Eric Berquist	More...				2 months ago
ORCA: fix setting optdone	Eric Berquist	More...				2 months ago
ORCA: fix setting optstatus	Eric Berquist	More...				2 months ago
testScan: remove duplicate test methods from GenericRelaxedScanTest	Eric Berquist	More...				2 months ago
ORCA: implement scanenergies	Eric Berquist	More...				2 months ago
ORCA: fix parsing scanparm	Eric Berquist	More...				2 months ago
old Jaguar geometry optimization that doesn't print rotational constants	Eric Berquist	More...				2 months ago
Merge pull request #1604 from cclib/renovate/astral-sh-ruff-pre-commit-0.x	Eric Berquist	More...				2 months ago
Merge pull request #1605 from cclib/renovate/asottile-pyupgrade-3.x	Eric Berquist	More...				2 months ago
Update pre-commit hook asottile/pyupgrade to v3.20.0	renovate[bot]	More...				2 months ago
Merge pull request #1603 from berquist/append-attribute	Eric Berquist	More...				2 months ago
Update pre-commit hook astral-sh/ruff-pre-commit to v0.11.11	renovate[bot]	More...				2 months ago
Jaguar: usage of append_attribute	Eric Berquist	More...				2 months ago
QChem: usage of append_attribute	Eric Berquist	More...				2 months ago
See https://github.com/cclib/cclib/commit/9c58f74b0cb894463015d640216068570dd50057 from refs/heads/master	cclib	More...				2 months ago
Merge pull request #1601 from berquist/orca-rotconsts-and-optstatus	Eric Berquist	More...				2 months ago
Merge pull request #213 from cclib/orca-rotconsts-and-optstatus	Eric Berquist	More...				2 months ago
ORCA: disable rotational constant checking for older regressions	Eric Berquist	More...				2 months ago

←
1
2
3
4
5
6
7
8
9
10
…
23
24
→