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Add MOPAC 23 unit test data files

good-first-issue

Mopac

tests

Status: Open.

#1623 In cclib/cclib;

· berquist opened on Jun 22, 2025

 ·  

v1.9

Bump minimum required Python version from 3.7 to 3.9

maintenance

Status: Open.

#1622 In cclib/cclib;

· berquist opened on Jun 21, 2025

 ·  

v1.9

Any plan for ORCA Hessian parser?

feature

good-first-issue

ORCA

parsers

Status: Open.

#1620 In cclib/cclib;

· Dreamingnoisy opened on Jun 20, 2025

 ·  

v2.0

Feature Request: Add parsing capabilities for ORCA compound jobs

ORCA

Status: Open.

#1618 In cclib/cclib;

· spackman opened on Jun 17, 2025

 ·  

v2.0

Gaussian16.A.03 single-point E UCCSD(T,full) parsing

Gaussian

regression

Status: Open.

#1615 In cclib/cclib;

· PolyachenkoYA opened on Jun 7, 2025

 ·  

v2.0

Single <code>pip install</code> command including URL-based requirements

improvement

maintenance

Status: Open.

#1571 In cclib/cclib;

· berquist opened on Apr 13, 2025

 ·  

v1.9

OpenMolcas .xyz file generation from .log file not working

bug

io

Status: Open.

#1566 In cclib/cclib;

· Vishnu-SantoshK opened on Apr 9, 2025

 ·  

v1.9

Dependency Dashboard

Status: Open.

#1538 In cclib/cclib;

· renovate opened on Feb 17, 2025

<code>GenericTDunTest</code> doesn't test unrestricted excited state outputs

bug

tests

Status: Open.

#1533 In cclib/cclib;

· berquist opened on Feb 16, 2025

 ·  

v1.9

Cannot parse tddft orca output in gausssum 3.0.2 using updated cclib. some orca outputs work, while heavier ones doesnt

ORCA

regression

Status: Open.

#1509 In cclib/cclib;

· angelinamary opened on Dec 7, 2024

 ·  

v1.9

New bridge request: Electronic Structure Common Data Format

bridge

feature

Status: Open.

#1476 In cclib/cclib;

· berquist opened on Aug 31, 2024

 ·  

v2.0

versioningit pain

maintenance

Status: Open.

#1460 In cclib/cclib;

· berquist opened on Jul 25, 2024

 ·  

v2.0a2