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v2.5.3
Bug fix release for SNL.
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v2.5.2
1. Support for LDA US potential. matgenie.py script option to generate POTCARs. 2. Beta version of StructureNotationLanguage, a markup format for Structure data with metadata such as authors and references. (Anubhav Jain) 3. Vasprun parsing now parses dielectric constant where available. (Geoffroy Hautier) 4. New custom ipython shell script for pymatgen. 5. Miscellaneous bug fixes and speedups.
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v2.5.0
1. Added optimization package with linear assignment class. 2. Improved robustness of StructureMatcher using linear assignment. 3. Improved primitive cell search (faster and more robust). 4. Cleanup of deprecated methods, including pymatgen.alchemy.materials.TransformedMaterial.undo/redo_last_transformation, pymatgen.core.site.Site.distance_and_image_old, Poscar.struct, StructureFitter and tests. 5. Miscellaneous bug fixes and speedups.
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v2.4.0
1. New StructureMatcher that effectively replaces StructureFitter. Orders of magnitude faster and more robust. StructureFitter is now deprecated. 2. Vastly improved PrimitiveCellTransformation. 3. A lot of core methods have been rewritten to take advantage of vectorization in numpy, resulting in orders of magnitude improvement in speed. 4. Miscellaneous bug fixes and speedups.
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v2.3.2
1. More utilities for working with Periodic Boundary Conditions. 2. Improved MPRester that supports more data and a new method of specifying the API key for heavy users via a MAPI_KEY environment variable. Please refer to the :doc:`usage pages </usage>`_ for more information. 3. Vastly improved POTCAR setup script in scripts directly that is now installed as part of a default pymatgen installation. 4. Miscellaneous bug fixes and speedups.
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v2.3.1
Bug fix release. Improved MP rest interface. Significant speedups.
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v2.3.0
1. Remove usage of scipy and external qhull callers. Now uses pyhull package. Please note that this change implies that the pyhull package is now a required dependency. If you install pymatgen through the usual easy_install or pip install methods, this should be taken care of automatically for you. Otherwise, please look for the pyhull package on PyPI to download and install it. 2. Miscellaneous bug fixes
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v2.2.6
1. Brand new *beta* bond valence analyzer based on a Maximum A Posteriori algo using data-mined ICSD data. 2. Speed up and improvements to core classes. 3. Improved structure fitter (credits to Geoffroy Hautier). 4. Brand new entry_tools module (pymatgen.entries.entry_tools). 5. Vastly improved Outcar parser based on reverse parsing that speeds up reading of OUTCAR files by orders of magnitude. 6. Miscellaneous bug fixes.
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v2.2.4
1. Fixed bug in hexagonal cell KPOINTS file generation. 2. New RelaxationAnalyzer to compare structures. 3. New *beta* bond valence analyzer. 4. Miscellaneous bug fixes.
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v2.2.3
1. New filter framework for filtering structures in pymatgen.alchemy. 2. Updated feff io classes to support FEFF 9.6 and other code improvements. 3. Miscellaneous bug fixes.
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v2.2.0
1. Beta modules (pymatgen.io.feffio) for io for FEFF, courtesy of Alan Dozier. 2. New smartio module that intelligently reads structure input files based on file extension. 3. Spglib_adaptor module has been renamed to finder for brevity. 4. Upgraded spglib to version 1.2.2. Improved handling of spglib install on Mac OS X and Solaris. 5. Major cleanup of code for PEP8 compliance. 6. Cssr module now supports reading of input files. 7. Miscellaneous bug fixes and speed improvements.
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v2.1.0
1. Brand new CompoundPD class that allows the plotting of phase diagrams that do not have elements as their terminal points. 2. Spglib is now completely integrated as part of the setup.py installation. 3. Major (but completely backwards compatible) refactoring of sites and vaspio. 4. Added a EnumerateStructureTransformation with optional dependency on the enum library by Gus Hart. This provides a robust way to enumerate derivative structures, 5. Implemented LLL lattice reduction algorithm. Also added option to sanitize a Structure on copy. 6. Bug fix for missing Compatibility file in release distribution. 7. Vastly improved StructureFitter which performs cell reduction where necessary to speed up fitting. 8. Miscellaneous bug fixes and speed improvements.