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Delete devel branch#18

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MartinSalinas98 merged 107 commits intomainscipion-chem/scipion-chem-gromacs:mainfrom develscipion-chem/scipion-chem-gromacs:develCopy head branch name to clipboardAug 31, 2024

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Commits on Aug 19, 2022

• Download without certificate

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• support alternative cmake3

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Commits on Aug 23, 2022

• Buffer distance as different parameter

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Commits on Aug 25, 2022

• added threads

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Commits on Sep 12, 2022

• GPU ID read

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• GPU ID read.

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• GPU ID read.

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Commits on Sep 29, 2022

• gpu usage automatically assigned

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• readme

  

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• -nb remove

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• .

  

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• Minimization and simulation (NVT / NPT) separated

  

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• Previous trajectories can be concatenated

  

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• Frames and time printed in object

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• merge chains all

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• Fixes

  

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• Cleaning

  

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Commits on Sep 30, 2022

• Tpr saved for hbond analysis

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• View results from different chains

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• Analysis can be divided by chain

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Commits on Oct 3, 2022

• Able to save images from analysis

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Commits on Oct 4, 2022

• docs

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Commits on Oct 6, 2022

• Modify trajectory protocol fixed output

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• Protocols conf updated

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• Merge pull request #7 from scipion-chem/jmk_threads

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Commits on Nov 15, 2022

• Rename modify traj protocol

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Commits on Nov 24, 2022

• Test 1

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Commits on Nov 25, 2022

• Gromacs docs 1

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• .

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Commits on Nov 30, 2022

• Import Trajectory

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Commits on Jan 20, 2023

• MD viewer centralized to Chem

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• set output filename to ori GroFile not local last one

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Commits on Jan 24, 2023

• Merge pull request #9 from scipion-chem/jmk_fix_md_sim_output_filename

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• Updates tests init and names

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• Updates tests init

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Commits on Feb 16, 2023

• Merge pull request #6 from scipion-chem/cmake3

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• docs

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• Merge remote-tracking branch 'origin/devel' into devel

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Commits on Feb 21, 2023

• Flexible restrictions using make_ndx wizards

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• Protocols conf updated

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Commits on Feb 22, 2023

• .

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• Merge pull request #11 from scipion-chem/indexWizard

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Commits on Mar 1, 2023

• Tests fixed

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Commits on Mar 10, 2023

• Fixes

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Commits on Apr 12, 2023

• Restraint creation reorganized and new features

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• Index files management reorganized

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• Merge pull request #12 from scipion-chem/resRestrain

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Commits on May 8, 2023

• Index file fix

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Commits on Jun 26, 2023

• Create .gitignore

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• Removed __pycache__

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• Merge branch 'devel' of github.com:scipion-chem/scipion-chem-gromacs into devel

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• removed package info

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Commits on Jun 27, 2023

• Fixing installation

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• Create build.yml

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• Merge branch 'devel' into ms_fix_installation

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• Code smells

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• Update build.yml

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• Update build.yml

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• Removed message. It shows up in places it should not

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• Readded message in a safer place

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• Removed installation checks, will be moved to test

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Commits on Jun 28, 2023

• Merge pull request #13 from scipion-chem/ms_fix_installation

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Commits on Jul 12, 2023

• Create .sonarcloud.properties

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Commits on Jul 21, 2023

• add gmx_mpi

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• fix code smell

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Commits on Jul 24, 2023

• Viewer robust

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• rm join and add kwargs

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• simplify away mpiAnswer

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• fix getGromacsBin for install dir

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• Merge branch 'devel' into jmk_mpi

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Commits on Jul 31, 2023

• Added automatic tests

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• Added action

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• Merge pull request #15 from scipion-chem/ms_action_tests

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• Merge branch 'devel' into jmk_mpi

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• simplified

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• Relative path in output

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Commits on Aug 1, 2023

• Merge pull request #14 from scipion-chem/jmk_mpi

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Commits on Aug 18, 2023

• Checkout scipion-chem to PR branch name

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• Go back to previous directory when conditionally checking out

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Commits on Sep 27, 2023

• pdb added to label

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Commits on Sep 29, 2023

• Wizards and parameters storage handling generalized

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Commits on Nov 29, 2023

• Generalized functions

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Commits on Dec 5, 2023

• Merge pull request #16 from scipion-chem/dh_openMMUpdate

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Commits on Dec 14, 2023

• Added extra disk space

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• Added docs link

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Commits on Feb 8, 2024

• Deploy system

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Commits on Apr 22, 2024

• Wizard fix

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Commits on Jun 4, 2024

• Fix wizards

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Commits on Jul 5, 2024

• Fixed release action

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Commits on Jul 9, 2024

• Functional ligand MD

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Commits on Jul 10, 2024

• Merge branch 'devel' of https://github.com/scipion-chem/scipion-chem-gromacs into ligandParam

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Commits on Jul 11, 2024

• Merge pull request #17 from scipion-chem/ligandParam

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Commits on Aug 5, 2024

• Centralized tests

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• Manual trigger

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• Use https

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• Relative tmp folder

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• Use uuid for ids instead of randint

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• Add CMake

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Commits on Aug 6, 2024

• Test with all logical cores

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• Changed MPI type

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• Code smells

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• Code smells

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• Code smells

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• Allow bash change

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Commits on Aug 31, 2024

• Merge branch 'main' into devel

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• Use network for CUDA installation

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• Use released package

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