V0.10.5

V0.10.5 (April 12, 2024)

• Refactor the code structure. Delete calculator file. Remove timer into tool_function file.
• Support NEP model to evaluate the energy, force and virial.
• Add feature for generating initial geometry model with perturbation, which is helpful to prepare the initial database for deep learning. The function is similar to init_bulk and init_surf in dpgen.
• Add feature for converge cp2k output to xyz format for NEP trainning.
• Add feature to split dump/xyz containing multi frames into seperate frames.
• Optimize timer decorators.
• Fix bug when writing cif and POSCAR.
• Fix bug for create_polycrystalline when input wrong box, and optimize the performance of deleting overlap atoms.
• Make mdapy support polars>=0.20.19.
• No updating on GUI mode at this release.

v0.10.4

• Add feature for plotting phonon dispersion based on the data generated by phonopy.
• Fix bug for writing xyz.
• Make mdapy support polars>=0.20.15

V0.10.3

• Fix bug when read/write POSCAR with reduced positions.
• Fix bug when read data file with multi space.
• Fix bug when read dump with reduced positions.
• Add support for write data with type name list.
• Support read/write simple Crystallographic Information File cif format.

v0.10.2

• Significantly optimize the performance of Neighbor class.
• Add label for colorbar while visualizing in jupyter.

v0.10.1

• Provide a GUI interface based on the polyscope.
• Provide a GUI software for Windows platform.
• Fix a bug when generating System from array with velocity.
• Modify repr of System to print entire DataFrame.
• Fix a bug in pair_distribution class.
• Fix a bug when loading dump file.
• Fix a bug in PTM module.
• Update polars version to 0.20.0
• Updated README.

v0.10.0

• Make mdapy support polars>=0.19.17
• Make mdapy support taichi>=1.7.0
• Fix a bug in void_distribution class
• Fix a bug when system with small size
• Change the display when system pos changed

v0.9.9

• Rewrite the pltset and add a set_figure feature, which makes plotting easier.
• We can use elemental list to calculate the atomic temperature now.
• Fix a bug when loading xyz file.
• Update support for Polars>=0.19.14.
• Prepared to support Python 3.12.
• Remove the SciencePlots and pyfnntw as optional dependency for concise.

v0.9.8

• Update support for Polars>=0.19.13
• Support clustering with multi cutoff distance for different elemental pairs.
• Add species clustering feature.
• Let k3d be an optional dependency. One can install it only if you need visualize the System in Jupyter environment.

v0.9.7

• Experimentally support Visualizing System (only in Jupyter environment).
• Add k3d as a dependency.
• Add jupyter as a dependency.

v0.9.6

• One can explicitly assign the type number when writing to data file.
• Support load/save POSCAR format.
• Support load/save XYZ format.