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Test Langevin Integrator#129

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JohannesKarwou wants to merge 42 commits intomastercbc-univie/transformato:masterfrom langevin_integratorcbc-univie/transformato:langevin_integratorCopy head branch name to clipboard

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Commits on Jun 5, 2024

• Update drude_openmm_run.py

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• correct intendation

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• install versioneer

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• Update versioneer.py

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• Update versioneer.py

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• Update build_page.yaml

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• Update fep_env.yaml

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• Update versioneer.py

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• Update versioneer.py

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• Merge branch 'master' into langevin_integrator

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Commits on Jun 6, 2024

• Update build_page.yaml

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Commits on Jun 7, 2024

• Update drude_openmm_run.py

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Commits on Jun 10, 2024

• debug statement for drude_openmm_run.py

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• Merge branch 'langevin_integrator' of github.com:cbc-univie/transformato into langevin_integrator

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• leaving out "ramping" for now until more severe stability issues are resolved

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Commits on Jun 18, 2024

• use psf for ordering when drude particles present

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• Fix code style issues with Black

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• force switch be gone

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Commits on Jun 19, 2024

• run CI only on push actions

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• Update labeler.yml

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• Update labeler.yml

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Commits on Jul 10, 2024

• dt 1 fs, compute virtual sites, and no hbonds constraint

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• Merge branch 'langevin_integrator' of github.com:cbc-univie/transformato into langevin_integrator

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Commits on Aug 22, 2024

• filetest

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• another filetest

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• Fix code style issues with Black

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• revert from previous check

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• Fix code style issues with Black

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• yet another filetest

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• added sim option

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• simulation.sh filetest

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• Added an initial energies submit script for rsfe

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• Fix code style issues with Black

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• added bash preamble to previous change

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• corrected previous change

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• Fix code style issues with Black

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• added multiple runs option for energies submit script

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• Merge branch 'langevin_integrator' of github.com:cbc-univie/transformato into langevin_integrator

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• fixed typo in arg parse

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• corrected yet another mistake in arg parse

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• yet another correction (data type issue)

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• Revert to 8a827e6

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