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Pull requests: michellab/a3fe

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Bugfix rename equil files
#36 by fjclark was merged Feb 23, 2025 Loading…
1 task done
Update README.md
#27 by computerscienceiscool was closed Jan 7, 2025 Loading…
3 tasks
Replace run_somd.sh with Pydantic configuration class
#25 by fjclark was merged Jan 5, 2025 Loading…
Ensure SimulationRunnerIterator saves states when tearing down
#24 by fjclark was merged Jan 6, 2025 Loading…
1 task done
Feature decouple somd 2 enhancement New feature or request
#23 by fjclark was merged Jan 4, 2025 Loading…
1 task done
Feature Improved CalcSet enhancement New feature or request
#22 by fjclark was merged Jan 2, 2025 Loading…
1 task done
Bugfix robust slurm queue read
#15 by fjclark was merged Dec 6, 2024 Loading…
Feature decouple somd enhancement New feature or request
#13 by Roy-Haolin-Du was closed Jan 3, 2025 Loading…
Feature charged ligands
#10 by fjclark was merged Nov 21, 2024 Loading…
Bugfix write config option
#7 by fjclark was merged Sep 20, 2024 Loading…
Avoid pickling simulation_runners before complete initialisation
#2 by fjclark was merged Jul 4, 2024 Loading…
1 task done
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