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Commits on Aug 5, 2019

• Merge branch 'website'

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Commits on Jul 25, 2019

• Update emscripten installation

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Commits on Jul 22, 2019

• Commit HPC changes from quest

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Commits on May 30, 2019

• Filename change from .job to .sh in comment

  

  Andrew S. Rosen

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• Filename change from .job to .sh in comment

  

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Commits on May 27, 2019

• Remove git dependency from slurm

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Commits on May 22, 2019

• Restore parsing of sbatch parameters

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Commits on May 21, 2019

• Update comments and headers

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• Charge a more general group allocation on quest

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Commits on May 20, 2019

• Repair slurm scripts for a test run on quest

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Commits on May 14, 2019

• Differentiate between node and linker SMILES

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• Revert "Temporarily save SBU stats"

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• Temporarily save SBU stats

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Commits on May 8, 2019

• Rename NoSBU algorithm to MetalOxo

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Commits on Apr 12, 2019

• Merge pull request #17 from snurr-group/stats

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Commits on Apr 10, 2019

• Refactor code to support Python imports

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Commits on Mar 28, 2019

• Copy MOF and linker stats as part of HPC post-processing

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Commits on Mar 23, 2019

• Truncate the InChIKey more explicitly

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• Compile detailed linker stats

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Commits on Mar 12, 2019

• Run common SQL queries

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Commits on Feb 26, 2019

• Include catenated GA MOFs for validation

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Commits on Feb 18, 2019

• Include topology with the MOFkey in run_mofid.py

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Commits on Feb 17, 2019

• Rename check_mof_linkers.py to check_mof_composition.py

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• Rename extract_moffles.py to run_mofid.py

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Commits on Feb 8, 2019

• Rename extract_folder.sh to run_folder.sh

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• Improve documentation of extract_folder.sh

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Commits on Feb 7, 2019

• Replace run_systre.sh with a maintainable Python script

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• Bundle Systre and eliminate the make download step

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• Remove extraneous files

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• Run MOFid .smi validator as part of HPC post-processing

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• Fix moab paths in HPC submit scripts

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• Merge branch 'master' into default-topology

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Commits on Feb 6, 2019

• Merge branch 'master' into master

  

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• Fix Slurm scheduler scripts

  

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Commits on Feb 5, 2019

• Update HPC scheduling scripts

  

  Andrew Rosen

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