New Trajectory class for MD simulations (@sivonxay) Lattice.get_vector_along_lattice_directions (@blondgeek) Misc bug fixes
This release packages new functions and more informative error messages for trajectory analysis func...
New interface class (@sivonxay, @kylebystrom, @shyamd) Updates to SlabGenerator (@richardtran415) Up...
Updated Tutorial Notebooks Full Changelog: https://github.com/materialsproject/pymatgen-analysis-def...
Improved chemenv parameters and bug fixes (David Waroquiers). Improved Qchem IO (Shyam). Improved in...
Fix important bug in minimum image distance computation for very skewed cells. Major refactoring of ...
ReactionDiagram for calculating possible reactions between two compositions. Misc bug fixes for Enum...
Bug fixes (@shyuep, @mfherbst) More type hint annotations (@shyuep) Improvements to BabelMolAdaptor ...
Topology files for GROMACS simulations and relevant trajectory files (in a MATLAB format).</p
PySINDy now requires Scikit-learn version 0.23 instead of 0.21. There are also some minor bug fixes ...
Numerous updates and improvements to defect classes (@dbroberg) New API for MEGNET models, see http:...
Magnetic symmetry and CIF support. (Horton) Improved PWSCF Input file generation. Misc bug fixes
Massive speedup of Bandstructure, especially projected band structures, parsing. Massive update to p...
Phonon plotting and analysis improvements (Guido Petretto). Voronoi site finder (Hanmei Tang) Some b...
Support for VESTA lattice vector definitions. GaussianOutput read now bond_orders of a NBO calculat...
What's Changed Optical Transition Matrix Element Plotting by @jmmshn in https://github.com/material...
This release packages new functions and more informative error messages for trajectory analysis func...
New interface class (@sivonxay, @kylebystrom, @shyamd) Updates to SlabGenerator (@richardtran415) Up...
Updated Tutorial Notebooks Full Changelog: https://github.com/materialsproject/pymatgen-analysis-def...
Improved chemenv parameters and bug fixes (David Waroquiers). Improved Qchem IO (Shyam). Improved in...
Fix important bug in minimum image distance computation for very skewed cells. Major refactoring of ...
ReactionDiagram for calculating possible reactions between two compositions. Misc bug fixes for Enum...
Bug fixes (@shyuep, @mfherbst) More type hint annotations (@shyuep) Improvements to BabelMolAdaptor ...
Topology files for GROMACS simulations and relevant trajectory files (in a MATLAB format).</p
PySINDy now requires Scikit-learn version 0.23 instead of 0.21. There are also some minor bug fixes ...
Numerous updates and improvements to defect classes (@dbroberg) New API for MEGNET models, see http:...
Magnetic symmetry and CIF support. (Horton) Improved PWSCF Input file generation. Misc bug fixes
Massive speedup of Bandstructure, especially projected band structures, parsing. Massive update to p...
Phonon plotting and analysis improvements (Guido Petretto). Voronoi site finder (Hanmei Tang) Some b...
Support for VESTA lattice vector definitions. GaussianOutput read now bond_orders of a NBO calculat...
What's Changed Optical Transition Matrix Element Plotting by @jmmshn in https://github.com/material...
This release packages new functions and more informative error messages for trajectory analysis func...
New interface class (@sivonxay, @kylebystrom, @shyamd) Updates to SlabGenerator (@richardtran415) Up...
Updated Tutorial Notebooks Full Changelog: https://github.com/materialsproject/pymatgen-analysis-def...