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[WIP] Settings for Gromacs MD protocol #6

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merged 24 commits into from
Sep 19, 2024
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4f310f8
Start working on Gromacs MD settings
hannahbaumann Jul 15, 2024
aca3271
adding more settings
hannahbaumann Jul 15, 2024
10d6f09
[pre-commit.ci] auto fixes from pre-commit.com hooks
pre-commit-ci[bot] Jul 15, 2024
59fe6d9
Separate settings for EM, NVT, NPT
hannahbaumann Jul 15, 2024
244f8a3
Add settings
hannahbaumann Jul 15, 2024
185628a
[pre-commit.ci] auto fixes from pre-commit.com hooks
pre-commit-ci[bot] Jul 15, 2024
797fe5d
fix pep8 issues
hannahbaumann Jul 15, 2024
1adfab6
[pre-commit.ci] auto fixes from pre-commit.com hooks
pre-commit-ci[bot] Jul 15, 2024
8c8c95e
small fix
hannahbaumann Jul 16, 2024
89486dc
Add details EM, NVT, NPT
hannahbaumann Jul 16, 2024
cbedd1a
[pre-commit.ci] auto fixes from pre-commit.com hooks
pre-commit-ci[bot] Jul 16, 2024
ac39a25
small fixes2
hannahbaumann Jul 16, 2024
5824192
[pre-commit.ci] auto fixes from pre-commit.com hooks
pre-commit-ci[bot] Jul 16, 2024
413ce39
Add initial validators
hannahbaumann Jul 23, 2024
37f1efa
[pre-commit.ci] auto fixes from pre-commit.com hooks
pre-commit-ci[bot] Jul 23, 2024
8196443
Update Settings with changes from other PR
hannahbaumann Jul 24, 2024
c462d61
Add returns for validators
hannahbaumann Aug 1, 2024
9eb4922
Small fix
hannahbaumann Aug 2, 2024
6d65508
Update openfe_gromacs/protocols/gromacs_md/md_settings.py
hannahbaumann Sep 4, 2024
876eab9
[pre-commit.ci] auto fixes from pre-commit.com hooks
pre-commit-ci[bot] Sep 4, 2024
e141ad8
Move integrator to EM and MD Settings
hannahbaumann Sep 4, 2024
52aa17e
Addressing review comments
hannahbaumann Sep 4, 2024
480ad70
Move settings that are irrelevant for EM to MDSimulationSettings
hannahbaumann Sep 4, 2024
e01fdd8
[pre-commit.ci] auto fixes from pre-commit.com hooks
pre-commit-ci[bot] Sep 4, 2024
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