v1.0.0

What's Changed

• Added documentation and dask example by @DonaldChung-HK in #2
• prints the cummulative entropy by @chabi-fin in #10
• updated to psutil 5.9.5 by @ioanaapapa in #11
• axis selection by @skfegan in #12
• Md analysis update by @ioanaapapa in #13
• Migrate to pyproject.toml and Refactor Execution Structure by @harryswift01 in #44
• Implement CI pipeline pre-commit hooks by @harryswift01 in #45
• Updated python dependencies as these are no longer used in CodeEntropy: by @harryswift01 in #51
• Add error handling for NaN and invalid values in calculations: by @harryswift01 in #53
• Upgrading the verions of MDAnalysis and NumPy to the latest versions: by @harryswift01 in #57
• Removal of poseidon from CodeEntropy: by @harryswift01 in #59
• Removal of tests/data/assert.py as this is no longer required: by @harryswift01 in #61
• fix for exec not working with pyproject.toml by @jimboid in #62
• Weighted Torque Bug by @harryswift01 in #64
• Introduction of a YAML configuration file for CodeEntropy: by @harryswift01 in #65
• Updated and cleaner version of the README.md by @harryswift01 in #67
• Resolve issue #68 where there was a mismatch in the args naming convention by @harryswift01 in #69
• Removed all instances of # End Method comments by @harryswift01 in #70
• Removal of Endian Sensitive Math by @harryswift01 in #71
• Issue 63- Conformational Entropy Calculation by @ioanaapapa in #72
• Implement Python Logging by @harryswift01 in #73
• Fix YAML input for top_traj_file: by @harryswift01 in #75
• Fix Argument Precedence by @harryswift01 in #77
• Additional Test Cases for Input Configuration by @harryswift01 in #79
• Resolve issue #80 fixing indexing issue for start parameter affecting timesteps by @skfegan in #82
• Ensure verbose flag in YAML sets logging to DEBUG mode correctly by @harryswift01 in #84
• Fixing an off by one indexing error when slicing trajectories. by @skfegan in #87
• Object-oriented programming Refactor for CodeEntropy by @harryswift01 in #88
• Refinements made to the logging outputs as mentioned in issue #89: by @harryswift01 in #91
• Additional Test Cases for run.py by @harryswift01 in #96
• Extention to CI capabilities with comparisions between CodeEntropy and MDAnalysis by @harryswift01 in #92
• Introduce Dependabot to auto update dependencies by @harryswift01 in #99
• Fix Coveralls CI failure on Dependabot PRs by using GITHUB_TOKEN by @harryswift01 in #103
• Bump actions/setup-python from 2 to 5 by @dependabot[bot] in #101
• Bump actions/checkout from 2 to 4 by @dependabot[bot] in #100
• CodeEntropy logo added to README by @jkalayan in #106
• Integration of waterEntropy into CodeEntropy by @harryswift01 in #107
• Improve Test Coverage for entropy.py by @harryswift01 in #108
• Improve Test Coverage for levels.py by @harryswift01 in #109
• Improve Test Coverage for main.py by @harryswift01 in #111
• Update waterEntropy dependency to v1.1.0 by @harryswift01 in #113
• Sanity Checks for Input Parameters by @harryswift01 in #115
• MDAnalysis File Location Bug by @harryswift01 in #117
• Enforcing MDAnalysis versions 2.9 and Above by @harryswift01 in #119
• Introduction of a CITATION.cff file by @harryswift01 in #121
• Updated CITATION.cff File by @harryswift01 in #123
• Refactor entropy calculations: switch to per-timestep computation with molecule-type grouping by @harryswift01 in #126
• Bump actions/checkout from 4 to 5 by @dependabot[bot] in #128
• Add parallelism and temperature to water entropy method call. by @jimboid in #129
• Refactor Entropy Calculations with Averaging Over Timesteps, Robust State Handling, and Enhanced Eigenvalue Filtering by @harryswift01 in #130
• add new CI for releases by @jimboid in #132
• Update CI versions for consistency by @jimboid in #134
• Remove static config.yaml and implement dynamic config loading by @harryswift01 in #135
• Introduce Splash Screen with Metadata and Refactor Water Entropy Handling by @harryswift01 in #136
• Update Documentation for v1.0 Release Candidate of CodeEntropy by @skfegan in #137
• Update to version 1.0.0 by @github-actions[bot] in #140

New Contributors

• @chabi-fin made their first contribution in #10
• @ioanaapapa made their first contribution in #11
• @harryswift01 made their first contribution in #44
• @jimboid made their first contribution in #62
• @dependabot[bot] made their first contribution in #101
• @jkalayan made their first contribution in #106
• @github-actions[bot] made their first contribution in #140

Full Changelog: 0.3.9...1.0.0