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Issues: cclib/cclib

Version 2.0 checklist
#1395 opened Mar 22, 2024 by berquist
Open 9
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Issues list

Testing is slow maintenance tests
#1602 opened May 18, 2025 by berquist v1.8.2
ORCA: finish scan implementation feature ORCA
#1600 opened May 17, 2025 by berquist v1.8.2
@berquist
Single pip install command including URL-based requirements improvement maintenance
#1571 opened Apr 13, 2025 by berquist v1.8.2
@berquist
1
OpenMolcas .xyz file generation from .log file not working bug Molcas
#1566 opened Apr 9, 2025 by Vishnu-SantoshK v1.8.2
1
Dependency Dashboard
#1538 opened Feb 17, 2025 by renovate bot
5 tasks
GenericTDunTest doesn't test unrestricted excited state outputs bug tests
#1533 opened Feb 16, 2025 by berquist v1.8.2
Cannot parse tddft orca output in gausssum 3.0.2 using updated cclib. some orca outputs work, while heavier ones doesnt ORCA regression
#1509 opened Dec 7, 2024 by angelinamary v1.8.2
10
charges keywords not recognized feature Gaussian regression
#1504 opened Nov 13, 2024 by ovoznyy v1.8.2
1
@berquist
3
New bridge request: Electronic Structure Common Data Format bridge feature
#1476 opened Aug 31, 2024 by berquist v2.0
Nix: add Darwin (macOS) in CI continuous-integration Things related to GItHub Workflows or the continuous integration infrastructure
#1475 opened Aug 29, 2024 by berquist v2.0a2
@berquist
versioningit pain maintenance
#1460 opened Jul 25, 2024 by berquist v2.0a2
@berquist
pre-commit hook to forbid non-Unix line endings maintenance
#1440 opened Jun 15, 2024 by berquist v2.0a2
@berquist
Rework docs build docs maintenance
#1439 opened Jun 15, 2024 by berquist v2.0a2
1
PySCF support? bridge
#1434 opened Jun 3, 2024 by oliver-s-lee v2.0a2
3
Openbabel/pybel imports bridge
#1432 opened May 31, 2024 by oliver-s-lee v2.0a2
@oliver-s-lee
7
Orca "grads" attribute docs ORCA
#1426 opened May 13, 2024 by mshuaibii v2.0
@berquist
3
UTF-8 error when using ccread docs
#1425 opened May 10, 2024 by cote3804 v2.0
@oliver-s-lee
6
Attributes as classes: program-specific extensions feature parsers
#1419 opened Apr 29, 2024 by berquist v2.0
@berquist
Attributes as classes: serialize to MOLDEN Molden
#1418 opened Apr 29, 2024 by berquist v2.0
@berquist
'atommasses' array doubled for NBO calculations Gaussian NBO regression
#1402 opened Apr 3, 2024 by TimoSommer v2.0
1
Malformed table in the docs bug docs
#1399 opened Mar 29, 2024 by Andrew-S-Rosen v2.0
@berquist
5
New parser request: Terachem feature parsers
#1397 opened Mar 23, 2024 by berquist v2.0
Version 2.0 checklist
#1395 opened Mar 22, 2024 by berquist v2.0
@berquist @shivupa @amandadumi
9
Create Guix package maintenance
#1393 opened Mar 21, 2024 by berquist v2.0
one electron properties from psi4 feature good-first-issue Psi
#1384 opened Mar 12, 2024 by JoshRackers v2.0
1
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