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Issues list

Bugfix rename equil files
#36 by fjclark was merged Feb 23, 2025 Loading…
1 task done
1
1
somd.rst7 gets wrongly numbered if started from partial set of ensemble_equilibration directories
#35 by fjclark was closed Feb 23, 2025
1
@fjclark
1
AttributeError: 'NoneType' object has no attribute 'select_atoms'
#31 by silviamenin was closed Feb 19, 2025
6
Executing Experiments
#30 by Dslab2025 was closed Jan 23, 2025
5
Update README.md
#27 by computerscienceiscool was closed Jan 7, 2025 Loading…
3 tasks
1
Replace template_config.cfg with Pydantic config
#26 by Roy-Haolin-Du was merged Jan 8, 2025 Loading…
28
Replace run_somd.sh with Pydantic configuration class
#25 by fjclark was merged Jan 5, 2025 Loading…
2
Ensure SimulationRunnerIterator saves states when tearing down
#24 by fjclark was merged Jan 6, 2025 Loading…
1 task done
4
Feature decouple somd 2 enhancement New feature or request
#23 by fjclark was merged Jan 4, 2025 Loading…
1 task done
1
Feature Improved CalcSet enhancement New feature or request
#22 by fjclark was merged Jan 2, 2025 Loading…
1 task done
3
Usage
#21 by avnikonenko was closed Jan 6, 2025
15
Remove the run_somd.sh file, from which the SLURM options are read. Replace with a Pydantic SlurmConfig class which can be configured in the code, or read from a yaml/json file if not supplied.
#19 by fjclark was closed Dec 13, 2024
No such file or directory: bound/ensemble_equilibration_1/somd_1.rst7
#18 by avnikonenko was closed Dec 13, 2024
3
running a3fe on CPU
#16 by stanwlodek was closed Jan 19, 2025
3
Bugfix robust slurm queue read
#15 by fjclark was merged Dec 6, 2024 Loading…
1
SLURM jobs tracking issue
#14 by avnikonenko was closed Dec 6, 2024
1
7
Feature decouple somd enhancement New feature or request
#13 by Roy-Haolin-Du was closed Jan 3, 2025 Loading…
@fjclark
4
Refactored SystemPrepConfig and SlurmConfig; ruff format and check, u…
#12 by Roy-Haolin-Du was closed Nov 28, 2024 Loading…
Feature charged ligands
#10 by fjclark was merged Nov 21, 2024 Loading…
1
2
cpu gromacs version installed with yaml file
#9 by raweru was closed Nov 6, 2024
3
Question: How to setup the files for the example run ?
#8 by satvikkg was closed Nov 21, 2024
1
3
Bugfix write config option
#7 by fjclark was merged Sep 20, 2024 Loading…
1
Installation issue and setup failed
#6 by wenchangzhou-qtx was closed Sep 20, 2024
7
How to use prm and rst files with prepared system?
#4 by ErikZhang-9762 was closed Aug 27, 2024
5
Avoid pickling simulation_runners before complete initialisation
#2 by fjclark was merged Jul 4, 2024 Loading…
1 task done
1
1
ProTip! Updated in the last three days: updated:>2025-02-22.