1.1.0

1.1.0

This release introduces substantial performance improvements that accelerate computation time, adds a new domain analysis function for comparing inter- and intra-domain paths, and adds automatic generation of mesh files for visualization.

What's Changed

• Update Python versions in CI/CD by @NDoering99 in #93
• Restrict Python version requirement to <3.13 by @NDoering99 in #95
• now saving graph as a pickle object by @MarvinTaterra in #96
• Added a quick segment (domain analysis) by @MarvinTaterra in #99
• Add files via upload by @MarvinTaterra in #98
• Update pyproject.toml by @MarvinTaterra in #97
• Performance optimization across core modules by @MarvinTaterra in #101
• Forgot to add one class by @MarvinTaterra in #102

Full Changelog: 1.0.3...1.1.0

1.0.3

What's Changed

• Removed non functional options by @MarvinTaterra in #84
• Removed non functional options by @MarvinTaterra in #85
• remove digamma by @NDoering99 in #87
• Update README.md by @NDoering99 in #88
• added spline visualization as standart to mdpath main by @NDoering99 in #89
• Clustering now runs super fast by @MarvinTaterra in #90
• Update README.md with current paper for citing by @MarvinTaterra in #91

Full Changelog: 1.0.2...1.0.3

1.0.2

What's Changed

• Update pyproject.toml by @NDoering99 in #62
• merge upstream changes into mdpath_dev by @NDoering99 in #65
• Update README.md by @NDoering99 in #66
• Update README.md by @NDoering99 in #67
• readme by @NDoering99 in #68
• Mdpath dev by @NDoering99 in #69
• comment out failing tests (TODO fix tests after mdpath_rework) by @NDoering99 in #70
• update docs by @NDoering99 in #71
• fix doc build error by @NDoering99 in #72
• Update conf.py by @NDoering99 in #73
• fix by @NDoering99 in #74
• Update requirements.yaml by @NDoering99 in #76
• Update readthedocs.yml by @NDoering99 in #77
• Update requirements.yaml by @NDoering99 in #78
• fix docs by @NDoering99 in #79
• scale spline vis down for readthedocs by @NDoering99 in #80
• Update README.md by @NDoering99 in #81
• Add files via upload by @NDoering99 in #82
• fix failing clustering tests by @NDoering99 in #83

Full Changelog: 1.0.1...1.0.2

1.0.1

What's Changed

• Update README.md by @NDoering99 in #59
• Update vis_pymol.py by @MarvinTaterra in #60
• update readme and docs with new installation. formated code by @NDoering99 in #61

Full Changelog: 1.0.0...1.0.1

1.0.0

What's Changed

• Add files via upload by @MarvinTaterra in #1
• Refactoring procedural code to object oriented code by @NDoering99 in #3
• Update CI_CD.yml by @NDoering99 in #4
• Update CI_CD.yml by @NDoering99 in #5
• Update CI_CD.yml by @NDoering99 in #8
• added more test to cover all mdpath tool cases by @MarvinTaterra in #7
• more test for mdpath tools by @MarvinTaterra in #6
• files for the inc tests by @MarvinTaterra in #9
• bug fixed multitraj by @MarvinTaterra in #10
• added multitraj tests by @MarvinTaterra in #11
• Update mdpath_tools.py by @NDoering99 in #12
• update docs to contain and autload the mdptah classes and functions by @NDoering99 in #13
• Update index.rst to use mdpath_classes instead of mdpath_functions by @NDoering99 in #14
• Rename mdpath_classes.rst to mdpath_api.rst by @NDoering99 in #15
• Update index.rst by @NDoering99 in #16
• Update mdpath_api.rst by @NDoering99 in #17
• Update mdpath_api.rst by @NDoering99 in #18
• keep documentation up todate by @NDoering99 in #19
• missing files for the tests by @MarvinTaterra in #20
• Add files via upload by @MarvinTaterra in #21
• Update CI_CD.yml by @NDoering99 in #22
• Update .codecov.yml by @NDoering99 in #23
• finalized mdpath main test cases by @MarvinTaterra in #24
• added correct exit codes for testing by @MarvinTaterra in #25
• even more handling of errors by @MarvinTaterra in #26
• complete overhaul of mdpath_tools testing by @MarvinTaterra in #27
• ignoring pymol vis for testing by @MarvinTaterra in #28
• Update mutual_information.py by @MarvinTaterra in #29
• Update mdpath.py by @MarvinTaterra in #30
• Documentation by @NDoering99 in #31
• edits for documentation by @NDoering99 in #32
• Update mdpath.rst by @NDoering99 in #33
• edit docstrings by @NDoering99 in #34
• fix error in GMM by @NDoering99 in #35
• Edited docstrings in source and added type hints by @NDoering99 in #36
• Update mdpath.rst by @NDoering99 in #37
• Update CI_CD.yml by @NDoering99 in #38
• Update CI_CD.yml by @NDoering99 in #39
• edit documentation of the CLI functions by @NDoering99 in #40
• Update function documentation in mdpath.rst and mdpath_tools.rst by @NDoering99 in #41
• Update documentation and fix typos by @NDoering99 in #42
• Import mdpath_tools and mdpath in conf.py by @NDoering99 in #43
• Add mock modules for unit testing by @NDoering99 in #44
• Update dependencies in conf.py and requirements.yaml by @NDoering99 in #45
• Add mock modules for docs by @NDoering99 in #46
• Update conf.py by @NDoering99 in #47
• Update conf.py by @NDoering99 in #48
• Update conf.py by @NDoering99 in #49
• Update init.py by @NDoering99 in #50
• Update mdpath_tools.rst by @NDoering99 in #51
• Update mdpath.rst by @NDoering99 in #52
• Update index.rst by @NDoering99 in #53
• Update docstrings and documentation by @NDoering99 in #54
• add saving of residue entropies df by @NDoering99 in #56
• added a temporary workaround for a rare AM2 + multipro. bug by @MarvinTaterra in #57
• Create publish.yml by @NDoering99 in #58

New Contributors

• @MarvinTaterra made their first contribution in #1
• @NDoering99 made their first contribution in #3

Full Changelog: https://github.com/wolberlab/mdpath/commits/1.0.0