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v1.9.1
Bug fix for PDmaker for positive formation energy detection.
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v1.9.0
1. Completely new json encoder and decoder that support serialization of almost all pymatgen objects. 2. Simplification to Borg API utilizing the new json API. 3. Bandstructure classes now support spin-polarized runs. 4. Beta classes for battery (insertion and conversion) analysis.
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v1.8.3
Changelog --------- 1) Update to work with new pyspglib v1.2.
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v1.8.2
1. Spglib now supports disordered structures. 2. Changes to Borg API to support both file and directory style paths. 3. Speed up for COMPLETE_ORDERING algo for PartialRemoveSpecieTransformation.
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v1.8.1
Changelog --------- Bug fixes. Revamped transmuter classes.
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v1.8.0
1. Support for additional properties on Specie (Spin) and Site (magmom, charge). 2. Molecule class to support molecules without periodicity. 3. Beta io class for XYZ and GaussianInput.
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v1.7.3
Beta support for Molecules. Beta support for Specie and Site properties. Misc bug fixes. Reorganize structure module for better code management.
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v1.7.2
Change log ---------- Bug fixes for compatibility and vaspio_set for GGA+U runs.
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v1.7.1
Change log ---------- 1) Modifications to bandstructure plotter. 2) Bug fix for Composition to handle fractional amounts in reduced_formula.
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v1.7.0
1. Complete reorganization of modules for electronic structure. 2. Beta of band structure classes. 3. Misc improvements to vaspio classes. 4. Bug fixes.
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v1.6.0
1) Beta of pymatgen.borg package implemented for high-throughput data assimilation. 2) Added ComputedEntry classes for handling calculated data. 3) New method of specifying VASP pseudopotential location using a VASP_PSP_DIR environment variable. 4) Bug fix for pymatgen.symmetry 5) Ewald sum speed up by factor of 2 or more.
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v1.5.0
Change log ---------- 1) Implemented an interface to the pyspglib for Structure objects to perform symmetry determination. 2) Implemented an adaptor between pymatgen's Structure object and ASE's Atoms object.
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v1.3.2
Change log ---------- 1) Integrated version of PartialRemoveSpecieTransformation.
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v1.3.0
Change log ---------- 1) isolate pymatgen.core.electronic_structure import which is causing issues with threaded servers.
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v1.2.9
Change log ---------- 1) to_dict method for CifParser.
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v1.2.8
Change log ---------- More accurate INCAR output.