Mdapy

Latest version: v0.11.5

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0.11.5

🏆 Highlights
---------------
- Add feature to calculate local WCP parameter, fix 8
- Remove NEP model output.

0.11.4

🏆 Highlights
---------------
- Add feature to Minimizer class for optimizing the box.
- Add many options for calculating SteinhardtBondOrientation, including the Voronoi neighbor, weighted by Voronoi face area and average version, fix 7 .

🐞 Bug fixes
-----------------
- Fix a bug for reading xyz format with multi space.

0.11.3

🛠️ Other improvements
---------------------------
- Upgrade the minimum polars to the latest version 1.8.0, so many code changes have been done.
- Update doc.

0.11.2

🏆 Highlights
---------------
- Add a new feature to calculate the distribution of bond length and bond angle.

🐞 Bug fixes
-----------------
- Fix a typo bug for LammpsPotential.

🛠️ Other improvements
---------------------------
- Add test script for lammps interface.

0.11.1

🏆 Highlights
---------------
- Refactor the visualization code in Jupyter, make it more beautiful and convinient.
- Add minimizer engine with FIRE method.
- Add a new feature to calculate the atomic shear strain.
- Add OrthogonalBox module to change triclinic box to rectangular box.
- Add adaptive common neighbor analysis method.
- Add IdentifyDiamondStructure method.

🚀 Performance improvements
-----------------------------
- Improve the performance for split_dump and split_xyz method.

✨ Enhancements
-----------------
- Add an example to compute Vacancy Formation energy.
- Make CreatePolycrystalline module can accept any files as matrix.
- Let the max type in LammpsPotential module is determined by given elemental list, enabling more flexible usage.

🐞 Bug fixes
-----------------
- Fix a bug for cell_opt class.
- Fix a bug for neighbor class.
- Fix a bug for RDF with partial interaction in multi-elemental system.
- Fix a bug for reading cp2k output file with OT method.
- Let GUI model compatible with latest polars.

🛠️ Other improvements
---------------------------
- Update NEP interface to V1.3, compatible with GPUMD 3.9.5.
- Updated some documentations.

0.11.0

- Fix a bug for create_polycrystalline module.
- Fix a bug for reading xyz.

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