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Commits on Mar 5, 2023

• Merge pull request #13 from ReactionMechanismGenerator/adding_micromamba

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  alongd

  authoredMar 5, 2023
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• Added more channels

  calvinp0

  committedMar 5, 2023
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• eval micromamba hook

  calvinp0

  committedMar 5, 2023
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• Changed finding the base of MicroMamba

  calvinp0

  committedMar 5, 2023
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• Added micromamba check

  calvinp0

  committedMar 5, 2023
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Commits on Jan 10, 2023

• Merge pull request #12 from ReactionMechanismGenerator/fix_conda_activate

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  alongd

  authoredJan 10, 2023
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• This provides a fix for the conda activation error during install

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  calvinp0

  committedJan 10, 2023
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Commits on Jan 8, 2023

• Merge pull request #10 from ReactionMechanismGenerator/update_devtools

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  kspieks

  authoredJan 8, 2023
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• Optimised the create_env_cpu code

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  calvinp0

  committedJan 8, 2023
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Commits on Jan 2, 2023

• Updated create_env_cpu tool with mamba check

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  calvinp0

  committedJan 2, 2023
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Commits on Mar 8, 2022

• Merge pull request #9 from ReactionMechanismGenerator/fix_pyg_installation

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  kspieks

  authoredMar 8, 2022
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• Add -y to automate the cpu installation

  kspieks

  committedMar 8, 2022
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Commits on Mar 7, 2022

• Fix cpu installation of pytorch and pytorch geometric

  kspieks

  committedMar 7, 2022
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Commits on Sep 10, 2021

• Add mols attribute to data

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  kspieks

  committedSep 10, 2021
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Commits on Sep 9, 2021

• Merge pull request #8 from ReactionMechanismGenerator/arc

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  kspieks

  authoredSep 9, 2021
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• updated pretrained model

  

  PattanaikL

  committedSep 9, 2021
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Commits on Aug 26, 2021

• Merge pull request #7 from ReactionMechanismGenerator/arc

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  kspieks

  authoredAug 26, 2021
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• Add .gitignore

  kspieks

  committedAug 26, 2021
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Commits on Aug 20, 2021

• included chiral volume constraints on non-reacting atoms during TS geometry generation

  

  PattanaikL

  committedAug 20, 2021
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Commits on Jun 1, 2021

• Merge pull request #6 from ReactionMechanismGenerator/fix_tg_install

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  kspieks

  authoredJun 1, 2021
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• Update the package version when installing pytorch geometric

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  kspieks

  committedJun 1, 2021
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Commits on Feb 8, 2021

• Merge pull request #4 from ReactionMechanismGenerator/update_devtools1

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  kspieks

  authoredFeb 8, 2021
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• Update comments and descriptions on devtools bash scripts

  kspieks

  committedFeb 8, 2021
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Commits on Feb 6, 2021

• Merge pull request #3 from ReactionMechanismGenerator/update_devtools_GH_actions

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  kspieks

  authoredFeb 6, 2021
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• Initial conda

  kspieks

  committedFeb 6, 2021
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• f! Try initializing conda again to use conda activate ts_gcn

  kspieks

  committedFeb 6, 2021
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Commits on Feb 3, 2021

• f! Try initializing conda again and using conda activate

  kspieks

  committedFeb 3, 2021
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• Try activating conda to use conda activate

  kspieks

  committedFeb 3, 2021
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• Use source activate

  kspieks

  committedFeb 3, 2021
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Commits on Feb 1, 2021

• Merge pull request #2 from ReactionMechanismGenerator/update_devtools

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  kspieks

  authoredFeb 1, 2021
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• Update devtools scripts to use conda activate

  kspieks

  committedFeb 1, 2021
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• Merge pull request #1 from ReactionMechanismGenerator/update_makefile

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  kspieks

  authoredFeb 1, 2021
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• Remove unused command from Makefile

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  kspieks

  committedFeb 1, 2021
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Commits on Jan 2, 2021

• Update env name to match new repo name

  kspieks

  committedJan 2, 2021
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Commits on Dec 29, 2020

• Merge pull request #2 from PattanaikL/arc

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  kspieks

  authoredDec 29, 2020
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