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Pull requests: Colvars/colvars

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Pull requests list

Find PyTorch from CMake for standalone library builds maintenance No user-visible effects
#721 opened Sep 28, 2024 by giacomofiorin Loading…
Integrate multiple-replicas MPI communicator into library, support GROMACS multisim GROMACS
#720 opened Sep 24, 2024 by giacomofiorin • Draft
2
[RFC] fix: try to solve #87 for non-scala components bugfix To be used only in PRs
#713 opened Sep 12, 2024 by HanatoK Loading…
1
11
Ability to define custom grid in ABF biases
#710 opened Aug 30, 2024 by jhenin Loading…
3 tasks done
3
Implementation of OPES in Colvars
#709 opened Aug 27, 2024 by HanatoK Loading…
8 tasks done
23
[RFC] More band-aid fixes to Colvars
#700 opened Jun 29, 2024 by HanatoK • Draft
1 task done
21
Create abf::setup_output() for consistency
#687 opened Apr 12, 2024 by jhenin • Draft
1
Protein-specific coordinates based on index groups GROMACS
#666 opened Feb 27, 2024 by jhenin • Draft
2 of 4 tasks
2
Lambda-ABF implementation for the NAMD interface
#649 opened Jan 19, 2024 by jhenin • Draft
1 task done
7
Allow reusing computation and data between CVC objects optimization
#644 opened Dec 19, 2023 by giacomofiorin • Draft
1 of 3 tasks
15
Gmx no cv config test GROMACS testing Only affects CI; not listed in outside PRs
#627 opened Nov 24, 2023 by jhenin • Draft
enable use of CVs defined by PyTorch neural network models
#570 opened Aug 28, 2023 by zwpku • Draft
65
Enable CTest on Windows builds
#533 opened May 3, 2023 by giacomofiorin • Draft
Meta reflection
#525 opened Apr 17, 2023 by fabsugar • Draft
5
ProTip! Updated in the last three days: updated:>2024-09-25.