AlexandriaChemistry

AlexandriaChemistry/ACT

Alexandria Chemistry Toolkit

24 good first / help-wanted issues · C++ · last activity Jul 1, 2026

17 stars 2 forks 17 watchers C++ Other

24 Open Issues Need Help Last updated: Jul 1, 2026

Open Issues Need Help

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Update google test, testutils, and cmake system. 4 days ago

enhancement help wanted

AlexandriaChemistry/ACT

17

Alexandria Chemistry Toolkit

C++

Refactor training code for performance 29 days ago

enhancement help wanted

AlexandriaChemistry/ACT

17

Alexandria Chemistry Toolkit

C++

Implement constraints in ACT 2 months ago

enhancement help wanted

AlexandriaChemistry/ACT

17

Alexandria Chemistry Toolkit

C++

Implement line search for shell minimization 3 months ago

enhancement good first issue

AlexandriaChemistry/ACT

17

Alexandria Chemistry Toolkit

C++

Make outlier information more useful 4 months ago

enhancement good first issue

AlexandriaChemistry/ACT

17

Alexandria Chemistry Toolkit

C++

Implement forceComputer statistics 4 months ago

enhancement good first issue

AlexandriaChemistry/ACT

17

Alexandria Chemistry Toolkit

C++

Code cleaning and documentation 6 months ago

documentation enhancement help wanted good first issue style

AlexandriaChemistry/ACT

17

Alexandria Chemistry Toolkit

C++

Check molprops for internal consistency 7 months ago

enhancement help wanted

AlexandriaChemistry/ACT

17

Alexandria Chemistry Toolkit

C++

Add documentation for sensitivity analysis 7 months ago

documentation help wanted

AlexandriaChemistry/ACT

17

Alexandria Chemistry Toolkit

C++

Replace jsontree structures by rapidjson 7 months ago

enhancement help wanted style

AlexandriaChemistry/ACT

17

Alexandria Chemistry Toolkit

C++

Generalized Mean not implemented in act_openmm.py 7 months ago

bug good first issue

AlexandriaChemistry/ACT

17

Alexandria Chemistry Toolkit

C++

Variables should be made const where possible. 7 months ago

enhancement help wanted good first issue style

AlexandriaChemistry/ACT

17

Alexandria Chemistry Toolkit

C++

Simple Python API for reading and writing force field xml files. 7 months ago

enhancement help wanted

AlexandriaChemistry/ACT

17

Alexandria Chemistry Toolkit

C++

Update XML code 8 months ago

good first issue style

AlexandriaChemistry/ACT

17

Alexandria Chemistry Toolkit

C++

Make pdf manual prettier 8 months ago

help wanted style

AlexandriaChemistry/ACT

17

Alexandria Chemistry Toolkit

C++

Add more tests for atomtypes and bondtypes 10 months ago

enhancement help wanted

AlexandriaChemistry/ACT

17

Alexandria Chemistry Toolkit

C++

Make new RESP tests 10 months ago

enhancement help wanted

AlexandriaChemistry/ACT

17

Alexandria Chemistry Toolkit

C++

Implement MD sampling of dimers 11 months ago

enhancement help wanted

AlexandriaChemistry/ACT

17

Alexandria Chemistry Toolkit

C++

Resolve TODO and Fixme issues in the code 11 months ago

enhancement help wanted

AlexandriaChemistry/ACT

17

Alexandria Chemistry Toolkit

C++

Rename ChargeType to ChargeDistributionType about 1 year ago

help wanted style

AlexandriaChemistry/ACT

17

Alexandria Chemistry Toolkit

C++

remove unnecessary flags from Alexandria commands about 1 year ago

enhancement help wanted

AlexandriaChemistry/ACT

17

Alexandria Chemistry Toolkit

C++

Optimization of calculations about 1 year ago

enhancement help wanted

AlexandriaChemistry/ACT

17

Alexandria Chemistry Toolkit

C++

Optimize train_ff to only compute what is being trained on about 1 year ago

enhancement help wanted

AlexandriaChemistry/ACT

17

Alexandria Chemistry Toolkit

C++

Make simple ACT GUI over 1 year ago

AI Summary: Develop a simple graphical user interface (GUI) for the Alexandria Chemistry Toolkit (ACT), focusing on ease of use for creating force fields from scratch. The GUI should simplify the process described in the ACT manual.

Complexity: 4/5

enhancement help wanted

AlexandriaChemistry/ACT

17

Alexandria Chemistry Toolkit

C++