Releases: Marcello-Sega/pytim
Releases · Marcello-Sega/pytim
minor fix
What's Changed
- Minor fix of a bug that prevented using the path() method of the new TopologicalOrderParameter observable
Full Changelog: v1.0.3...v1.0.4
v1.0.3
What's changed
-
New Features
-
Fixes and Improvements
- Addressed
resource_filename
deprecation warnings - Improved compatibility with MDAnalysis properties
- Addressed
-
Infrastructure
- Migrated build system to
pyproject.toml
for modern Python packaging in #458
- Migrated build system to
Full Changelog: v1.0.2...v1.0.3
v1.0.1: numpy2 and MDAnalysis 2.8 compatibility
What's Changed
- Update requirements and circleci config by @Marcello-Sega in #422
- 432 new feature willard chandler density parameter by @Marcello-Sega in #433
Full Changelog: v1.0.1...v1.0.2
v1.0.1: Update requirements, minor fixes
Minor fixes
v1.0.0
Production/Stable
* automatic exclusion of atoms with zero radius from surface analysis
(this creates artefacts especially with the triangulation in GITIM)
* updated documentation
* Chacon-Tarazona support removed (contact developers to reintroduce it if needed)
* ready for integration in MDAKits (see https://github.com/MDAnalysis/MDAKits)
* version bump to 1.0.0
v0.9.3
- adds extended contact angle observable
- minor fixes
v0.9.2
Minor fixes
v0.9.0
- fixes for MDAnalysis 2.0.0
- switches to circleci
more in detail:
- fix missing attributes
- follow convention for numpy dtype
- update interface for query_ball_point
- fix in example calculation of profile
- small python/numpy fixes
- exclude openmm from tests for the time being
- fix precision issue in orientation test
v0.5.2
some bugfixes, faster Delaunay triangulation using pytetgen
v0.4.0
- added Willard-Chandler method
- added Chacon-Tarazona method
- general code cleanup