Force conversion to an actual list in selective dynamics and velocities in Poscar. fix small bug in BSPlotter (wrong ylim) Elastic tensor parsing in Outca
What's Changed In this major release we are switching our graph computation backend from Aesara to P...
Dependency cleanup. Now, basic pymatgen requires on much fewer packages. Fixed reading of POSCAR fil...
What's new in this release few minor bugs fixed Stereogrid.apply_func passes Vec3 instead numpy arr...
Extensive support for elasticity tensor analysis (Joseph Montoya). Misc bug fixes and performance im...
Fix important bug in minimum image distance computation for very skewed cells. Major refactoring of ...
Massive cleanup to Boltztrap interface (Anubhav Jain) Refactor of piezoelectric analysis to use tens...
[1.1.0] - 2019-09-06 Added Added checks to ensure any species in inputs are in the starting model...
Fix: increased cut-off to VoronoiNN to avoid scipy crash (@utf) Fix: Outcar parsing issues with cert...
Much improved surface generation algorithm that provides for orthogonality constraints. Transition s...
New bond fragmenter and bond dissociation analysis modules (@samblau) Improvements to MoleculeGraph ...
pyMOR is a software library for building model order reduction applications with the Python programm...
Fix the bug that tensor devices mismatch.If you use PyPOTS, please cite it as below
Pymatgen now uses spglib directly from Togo's website. Spglib is no longer bundled as a dependency. ...
Major bug fixes for CIF parsing (Will Richards). Support for {Li,Na} syntax in parse_criteria for MP...
Massive update to abinitio (Matteo). Improvements to OUTCAR parsing (Ioannis Petousis). v3.0.
What's Changed In this major release we are switching our graph computation backend from Aesara to P...
Dependency cleanup. Now, basic pymatgen requires on much fewer packages. Fixed reading of POSCAR fil...
What's new in this release few minor bugs fixed Stereogrid.apply_func passes Vec3 instead numpy arr...
Extensive support for elasticity tensor analysis (Joseph Montoya). Misc bug fixes and performance im...
Fix important bug in minimum image distance computation for very skewed cells. Major refactoring of ...
Massive cleanup to Boltztrap interface (Anubhav Jain) Refactor of piezoelectric analysis to use tens...
[1.1.0] - 2019-09-06 Added Added checks to ensure any species in inputs are in the starting model...
Fix: increased cut-off to VoronoiNN to avoid scipy crash (@utf) Fix: Outcar parsing issues with cert...
Much improved surface generation algorithm that provides for orthogonality constraints. Transition s...
New bond fragmenter and bond dissociation analysis modules (@samblau) Improvements to MoleculeGraph ...
pyMOR is a software library for building model order reduction applications with the Python programm...
Fix the bug that tensor devices mismatch.If you use PyPOTS, please cite it as below
Pymatgen now uses spglib directly from Togo's website. Spglib is no longer bundled as a dependency. ...
Major bug fixes for CIF parsing (Will Richards). Support for {Li,Na} syntax in parse_criteria for MP...
Massive update to abinitio (Matteo). Improvements to OUTCAR parsing (Ioannis Petousis). v3.0.
What's Changed In this major release we are switching our graph computation backend from Aesara to P...
Dependency cleanup. Now, basic pymatgen requires on much fewer packages. Fixed reading of POSCAR fil...
What's new in this release few minor bugs fixed Stereogrid.apply_func passes Vec3 instead numpy arr...