cclib/cclib issues and pull requests

#1503 - [pre-commit.ci] pre-commit autoupdate

Pull Request - State: closed - Opened by pre-commit-ci[bot] 12 days ago

#1502 - [pre-commit.ci] pre-commit autoupdate

Pull Request - State: closed - Opened by pre-commit-ci[bot] 19 days ago

#1501 - [pre-commit.ci] pre-commit autoupdate

Pull Request - State: closed - Opened by pre-commit-ci[bot] 26 days ago

#1500 - Jaguar: fix for <= 6 normal modes

Pull Request - State: closed - Opened by berquist 30 days ago - 1 comment
Labels: regression, Jaguar

#1499 - NWChem: fix for fixed-width mass-weighted Hessian

Pull Request - State: closed - Opened by berquist 30 days ago - 1 comment
Labels: NWChem, regression

#1498 - Revert breaking API changes on master branch

Pull Request - State: closed - Opened by berquist about 1 month ago - 3 comments
Labels: maintenance

#1497 - [pre-commit.ci] pre-commit autoupdate

Pull Request - State: closed - Opened by pre-commit-ci[bot] about 1 month ago

#1496 - xTB: test for atomcoords when elements have two-letter symbols

Pull Request - State: closed - Opened by berquist about 1 month ago - 1 comment
Labels: tests, xTB

#1495 - Nix: update flake.lock and reenable build in CI

Pull Request - State: open - Opened by berquist about 1 month ago - 2 comments
Labels: maintenance

#1494 - Gaussian: parse keyword and comment lines

Pull Request - State: closed - Opened by berquist about 1 month ago - 1 comment
Labels: feature, Gaussian

#1493 - Gaussian09/OPT_td.out is actually Gaussian 03

Pull Request - State: closed - Opened by berquist about 1 month ago - 1 comment
Labels: maintenance, Gaussian

#1492 - [pre-commit.ci] pre-commit autoupdate

Pull Request - State: closed - Opened by pre-commit-ci[bot] about 1 month ago

#1491 - Parsing Gaussian output - cannot find molecule name

Issue - State: closed - Opened by and-tos about 1 month ago - 3 comments
Labels: feature, parsers, Gaussian

#1490 - [pre-commit.ci] pre-commit autoupdate

Pull Request - State: closed - Opened by pre-commit-ci[bot] about 2 months ago

#1489 - Bump cachix/install-nix-action from 29 to 30

Pull Request - State: closed - Opened by dependabot[bot] about 2 months ago
Labels: dependencies, github_actions

#1488 - Merge master into main

Pull Request - State: closed - Opened by berquist about 2 months ago - 1 comment
Labels: maintenance

#1487 - Added possible fix for inhomogeneous mpenergies

Pull Request - State: closed - Opened by oliver-s-lee about 2 months ago - 2 comments
Labels: Gaussian, regression

#1486 - Fixed a bug parsing excited states in excited state opts

Pull Request - State: closed - Opened by oliver-s-lee about 2 months ago - 3 comments
Labels: ORCA, regression

#1485 - [pre-commit.ci] pre-commit autoupdate

Pull Request - State: closed - Opened by pre-commit-ci[bot] about 2 months ago

#1484 - Bump cachix/install-nix-action from V28 to 29

Pull Request - State: closed - Opened by dependabot[bot] about 2 months ago
Labels: dependencies, github_actions

#1483 - [pre-commit.ci] pre-commit autoupdate

Pull Request - State: closed - Opened by pre-commit-ci[bot] 2 months ago

#1482 - Revert atomic units changes on `master` branch

Issue - State: closed - Opened by berquist 2 months ago
Labels: maintenance

#1481 - PySCF to cclib bridge support

Pull Request - State: open - Opened by oliver-s-lee 2 months ago - 4 comments

#1480 - Bump cachix/install-nix-action from V27 to 28

Pull Request - State: closed - Opened by dependabot[bot] 2 months ago
Labels: dependencies, github_actions

#1479 - [pre-commit.ci] pre-commit autoupdate

Pull Request - State: closed - Opened by pre-commit-ci[bot] 2 months ago

#1478 - Wrong description in the manual for moenergies

Issue - State: closed - Opened by KamijouMikoto12311 3 months ago - 1 comment
Labels: docs

#1477 - [pre-commit.ci] pre-commit autoupdate

Pull Request - State: closed - Opened by pre-commit-ci[bot] 3 months ago

#1476 - New bridge request: Electronic Structure Common Data Format

Issue - State: open - Opened by berquist 3 months ago
Labels: feature, bridge

#1475 - Nix: add Darwin (macOS) in CI

Issue - State: open - Opened by berquist 3 months ago
Labels: continuous-integration

#1474 - Don't run nix build in CI

Pull Request - State: closed - Opened by berquist 3 months ago - 1 comment
Labels: maintenance, continuous-integration

#1473 - [pre-commit.ci] pre-commit autoupdate

Pull Request - State: closed - Opened by pre-commit-ci[bot] 3 months ago

#1472 - Changes needed for the latest release..

Issue - State: closed - Opened by ijbranch 3 months ago - 2 comments
Labels: wontfix

#1471 - start psi4 moments attribute parser, turn on tests

Pull Request - State: open - Opened by amandadumi 3 months ago

#1470 - [pre-commit.ci] pre-commit autoupdate

Pull Request - State: closed - Opened by pre-commit-ci[bot] 3 months ago

#1469 - D12.1 build Issue.

Issue - State: closed - Opened by ijbranch 3 months ago - 4 comments
Labels: wontfix

#1468 - [pre-commit.ci] pre-commit autoupdate

Pull Request - State: closed - Opened by pre-commit-ci[bot] 3 months ago

#1467 - Fix Nix build and add to CI

Pull Request - State: closed - Opened by berquist 3 months ago - 2 comments
Labels: maintenance, continuous-integration

#1466 - [pre-commit.ci] pre-commit autoupdate

Pull Request - State: closed - Opened by pre-commit-ci[bot] 4 months ago

#1465 - [pre-commit.ci] pre-commit autoupdate

Pull Request - State: closed - Opened by pre-commit-ci[bot] 4 months ago

#1464 - The outputs of CCread are not in line with the inputs of original Gaussian .log file

Issue - State: closed - Opened by 1azyking 4 months ago - 4 comments
Labels: Gaussian

#1463 - Fix parsing of elements in xtb parser

Pull Request - State: closed - Opened by Andrew-S-Rosen 4 months ago - 2 comments
Labels: bug, xTB

#1462 - Test and add support for ORCA6

Issue - State: open - Opened by Andrew-S-Rosen 4 months ago - 4 comments
Labels: ORCA

#1461 - Add citation details for new paper

Pull Request - State: closed - Opened by Andrew-S-Rosen 4 months ago - 1 comment
Labels: docs

#1460 - versioningit pain

Issue - State: open - Opened by berquist 4 months ago
Labels: maintenance

#1459 - adding mpenergies parser for psi4

Pull Request - State: closed - Opened by amandadumi 4 months ago - 1 comment

#1458 - [pre-commit.ci] pre-commit autoupdate

Pull Request - State: closed - Opened by pre-commit-ci[bot] 4 months ago

#1457 - Bump sigstore/gh-action-sigstore-python from 2.1.1 to 3.0.0

Pull Request - State: closed - Opened by dependabot[bot] 4 months ago
Labels: dependencies, github_actions

#1456 - Add a section for `optstatus` to the "Parsed data notes" page

Pull Request - State: closed - Opened by ugognw 4 months ago - 1 comment
Labels: bug, docs

#1455 - Link to `optstatus` attribute not working

Issue - State: closed - Opened by ugognw 4 months ago
Labels: bug, docs

#1454 - [pre-commit.ci] pre-commit autoupdate

Pull Request - State: closed - Opened by pre-commit-ci[bot] 4 months ago

#1453 - [pre-commit.ci] pre-commit autoupdate

Pull Request - State: closed - Opened by pre-commit-ci[bot] 5 months ago

#1452 - Gaussian: fix parsing of platform line

Pull Request - State: closed - Opened by berquist 5 months ago - 2 comments
Labels: Gaussian, regression

#1451 - [pre-commit.ci] pre-commit autoupdate

Pull Request - State: closed - Opened by pre-commit-ci[bot] 5 months ago

#1450 - Capitalize first letter of all attribute class names

Pull Request - State: closed - Opened by berquist 5 months ago - 4 comments

#1449 - enforce FileWrappers as iterators over strings

Pull Request - State: closed - Opened by berquist 5 months ago - 1 comment
Labels: maintenance

#1448 - [XTB] Fails to parse double letter elements coordinates

Issue - State: closed - Opened by alkorolyov 5 months ago - 4 comments
Labels: bug, xTB

#1447 - [pre-commit.ci] pre-commit autoupdate

Pull Request - State: closed - Opened by pre-commit-ci[bot] 5 months ago

#1446 - Attempt to automatically generate tree for parsed data

Pull Request - State: open - Opened by berquist 5 months ago - 1 comment

#1445 - unpin versioningit upper bound

Pull Request - State: closed - Opened by berquist 5 months ago
Labels: maintenance

#1444 - versioningit version too much restrictive

Issue - State: closed - Opened by sagitter 5 months ago - 6 comments
Labels: question, maintenance

#1443 - Apply pyupgrade and fix ruff lints

Pull Request - State: closed - Opened by berquist 5 months ago - 3 comments
Labels: maintenance

#1442 - [pre-commit.ci] pre-commit autoupdate

Pull Request - State: closed - Opened by pre-commit-ci[bot] 5 months ago

#1441 - Add tests for tree, Psi4 BSSE example, and code-in-code example

Pull Request - State: closed - Opened by berquist 5 months ago - 2 comments
Labels: maintenance

#1440 - pre-commit hook to forbid non-Unix line endings

Issue - State: open - Opened by berquist 5 months ago
Labels: maintenance

#1439 - Rework docs build

Issue - State: open - Opened by berquist 5 months ago - 1 comment
Labels: maintenance, docs

#1438 - Merge master into main

Pull Request - State: closed - Opened by berquist 5 months ago - 2 comments
Labels: maintenance

#1437 - [pre-commit.ci] pre-commit autoupdate

Pull Request - State: closed - Opened by pre-commit-ci[bot] 6 months ago

#1436 - update pyquante2 install location

Pull Request - State: closed - Opened by berquist 6 months ago - 1 comment
Labels: maintenance

#1435 - [pre-commit.ci] pre-commit autoupdate

Pull Request - State: closed - Opened by pre-commit-ci[bot] 6 months ago

#1434 - PySCF support?

Issue - State: open - Opened by oliver-s-lee 6 months ago - 3 comments
Labels: bridge

#1433 - Hotfix for missing pybel when openbabel is available

Pull Request - State: closed - Opened by oliver-s-lee 6 months ago - 1 comment
Labels: bridge

#1432 - Openbabel/pybel imports

Issue - State: open - Opened by oliver-s-lee 6 months ago - 6 comments
Labels: bridge

#1431 - [pre-commit.ci] pre-commit autoupdate

Pull Request - State: closed - Opened by pre-commit-ci[bot] 6 months ago

#1430 - Bump cachix/cachix-action from 14 to 15

Pull Request - State: closed - Opened by dependabot[bot] 6 months ago
Labels: dependencies, github_actions

#1429 - [pre-commit.ci] pre-commit autoupdate

Pull Request - State: closed - Opened by pre-commit-ci[bot] 6 months ago

#1428 - Bump cachix/install-nix-action from 26 to 27

Pull Request - State: closed - Opened by dependabot[bot] 6 months ago
Labels: dependencies, github_actions

#1427 - Additional psi4 attributes for v2

Pull Request - State: closed - Opened by amandadumi 6 months ago - 4 comments
Labels: Psi

#1426 - Orca "grads" attribute

Issue - State: open - Opened by mshuaibii 6 months ago - 3 comments
Labels: ORCA, docs

#1425 - UTF-8 error when using ccread

Issue - State: open - Opened by cote3804 7 months ago - 6 comments
Labels: docs

#1424 - small change to ccread return and kwarg handling

Pull Request - State: closed - Opened by amandadumi 7 months ago - 1 comment

#1422 - Make all parsed thermochemistry consistently in atomic units

Pull Request - State: closed - Opened by berquist 7 months ago - 1 comment
Labels: parsers

#1421 - [pre-commit.ci] pre-commit autoupdate

Pull Request - State: closed - Opened by pre-commit-ci[bot] 7 months ago

#1420 - Error Getting platform_full_version for Apple M1 Computer

Issue - State: closed - Opened by kmlefran 7 months ago - 3 comments
Labels: Gaussian, regression

#1419 - Attributes as classes: program-specific extensions

Issue - State: open - Opened by berquist 7 months ago
Labels: feature, parsers

#1418 - Attributes as classes: serialize to MOLDEN

Issue - State: open - Opened by berquist 7 months ago
Labels: Molden

#1417 - renaming properties to attributes throughout

Pull Request - State: closed - Opened by amandadumi 7 months ago - 1 comment

#1416 - Jaguar: implement entropy, enthalpy, and freeenergy

Pull Request - State: closed - Opened by berquist 7 months ago - 2 comments
Labels: Jaguar

#1415 - Psi4: implement thermochemistry

Pull Request - State: closed - Opened by berquist 7 months ago - 1 comment
Labels: Psi

#1414 - ADF: set unknown core MO energies to NaN

Pull Request - State: closed - Opened by berquist 7 months ago - 1 comment
Labels: ADF

#1413 - NWChem: thermochemistry parsing cleanup

Pull Request - State: closed - Opened by berquist 7 months ago - 1 comment
Labels: NWChem

#1412 - Always compute freeenergy if not present and required attributes are available

Pull Request - State: closed - Opened by berquist 7 months ago - 2 comments
Labels: parsers

#1411 - docs push requires secret inheritance

Pull Request - State: closed - Opened by berquist 7 months ago - 1 comment
Labels: maintenance

#1410 - fix docs build in continuous integration

Pull Request - State: closed - Opened by berquist 7 months ago - 1 comment
Labels: maintenance

#1409 - QChem cclib 2 parser

Pull Request - State: closed - Opened by shivupa 7 months ago

#1408 - Properly set success flag for formatted checkpoint files

Pull Request - State: closed - Opened by berquist 8 months ago - 1 comment
Labels: parsers, regression, fchk

#1407 - Porting test for version 2

Pull Request - State: closed - Opened by amandadumi 8 months ago - 6 comments

#1406 - [pre-commit.ci] pre-commit autoupdate

Pull Request - State: closed - Opened by pre-commit-ci[bot] 8 months ago

#1405 - Parse all energies as atomic units

Pull Request - State: closed - Opened by berquist 8 months ago - 1 comment
Labels: feature

#1404 - make optdone-as-list the default

Pull Request - State: closed - Opened by berquist 8 months ago - 1 comment
Labels: feature, parsers

#1403 - update readme for 2.0 development

Pull Request - State: closed - Opened by berquist 8 months ago - 1 comment

GitHub / cclib/cclib issues and pull requests