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@andthum andthum released this 15 Feb 16:12
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v0.2.0
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andthum Andreas Thum
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Learn about vigilant mode.
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Learn about vigilant mode.

There have been quite some of changes since version 0.1.0. From now on, I will try to publish new releases already when there have been only small changes, so that the change log will not become overwhelming. And I will try to make the changelog more human-friendly.

What's Changed

Breaking changes

  • [submit_gmx_mdrun.py]: Change Default Backup Behavior by @andthum in #61
  • [Feat]: Support Compressed Files by @andthum in #64
  • Change Default of --every Option of submit_gmx_analyses_lintf2_ether.py by @andthum in #74
  • [energy_dist.py]: Adopt to Changed CLI of plot_energy_dist.py by @andthum in #116

New features

  • Create Bash Scripts to Load Compression Tools on Palma2 by @andthum in #59
  • [gmx energy]: Also Calculate Conserved Energy by @andthum in #60
  • [submit_mdt_analyses_lintf2_ether.py]: Additional --scripts Options by @andthum in #84
  • [submit_mdt_analyses_lintf2_ether.py]: Support .npz Archives by @andthum in #85
  • New Slurm Job Script subvolume charg.sh by @andthum in #87
  • [Feat]: New Job Script energy_dist.sh by @andthum in #92
  • Create Source Script vmd1-9-4_foss_cuda.sh by @andthum in #98
  • New Slurm Job Scripts: attribute hist* by @andthum in #104
  • [create_mda_universe.sh]: Create Universe for .trr Trajectory by @andthum in #115

Bug fixes

  • Fix Cleanup Step in msd_layer*.py Analysis Scripts by @andthum in #57
  • [gmx_mdrun.sh]: Add --ntasks 1 to the srun Call of gzip by @andthum in #68
  • [gmx_mdrun.sh]: Exit When gmx mdrun Fails by @andthum in #69
  • [gmx_mdrun.sh]: Exit Slurm Script with Gromacs Exit Code by @andthum in #70
  • Fix Log-File Search in submit_gmx_analyses_lintf2_ether.py by @andthum in #71
  • Fix Search for Compressed Files in submit_gmx_analyses_lintf2_ether.py by @andthum in #72
  • [energy.sh]: Fix Call of decompres.sh by @andthum in #82
  • [submit_mdt_analyses_lintf2_ether.py]: Fix Submit Option 11.3 / 11.4 by @andthum in #86
  • [subvolume_charge.sh]: Fix Argument Parsing by @andthum in #89
  • Update pre-commit Config and pyproject.toml by @andthum in #99
  • Fix Typo in submit_mdt_analyses_lintf2_ether.py by @andthum in #105

Dependency updates

Documentation updates

  • Fix Typos in the Developer's Guide by @andthum in #67
  • Add Badge "Doc Style NumPy" by @andthum in #103
  • Update Documentation by @andthum in #113
  • [submit_mdt_analyses.py]: Correct Documentation of the --mdt-path Option by @andthum in #114

Code refactoring

  • Refactor Analysis Scripts in analysis/lintf2_ether/* by @andthum in #62
  • [subvolume_charge.sh]: Change sbatch Options by @andthum in #88
  • [hpcssrc.ini]: Remove Unused Section by @andthum in #90
  • energy_dist.sh: Increase Memory Limit from 2G to 4G by @andthum in #93

Project maintenance

  • Grant the PR-Labeler Write Access to Pull Requests by @andthum in #58
  • [pull_request_template.md]: Link PR to Issue Correctly by @andthum in #63
  • PR Template: Change Mark for Unrelated Checkboxes by @andthum in #76
  • Rename shellcheckrc to .shellcheckrc by @andthum in #78
  • Create Config Files for VSCode by @andthum in #83
  • Update Project-Specific VSCode Settings by @andthum in #100
  • Update pre-commit-config.yaml by @andthum in #102
  • Fix Wrong Glob Patterns in .gitignore and settings.json by @andthum in #109
  • Update Configuration of Development Tools by @andthum in #110
  • Update GitHub Actions by @andthum in #112
  • Prepare Release 0.2.0 by @andthum in #117

Other changes

  • Unskip All pre-commit Hooks for the CI Workflow by @andthum in #52
  • [dependabot.yml]: Add Search Directories for pip by @andthum in #53
  • [dependabot.yml]: Fix directory Key by @andthum in #54
  • Clarify Docs about the Config File by @andthum in #55
  • Automatically label pull requests using issue-labler by @andthum in #56
  • Update flake8-isort requirement from <5.0,>=4.0 to >=4.0,<6.0 by @dependabot in #80
  • Update flake8-builtins requirement from <2.0,>=1.0 to >=1.0,<3.0 by @dependabot in #81
  • Update flake8-isort requirement from <6.0,>=4.2 to >=4.2,<7.0 by @dependabot in #94
  • Update sphinx requirement from <6.0,>=3.0 to >=3.0,<7.0 in /docs by @dependabot in #96
  • Bump github/issue-labeler from 2.5 to 2.6 by @dependabot in #106

Full Changelog: v0.1.0...v0.2.0

Contributors

dependabot and andthum
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