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v3.0.13

@shyuep shyuep released this · 119 commits to master since this release

  • Bug fix for parsing certain types of CIFs.
  • MPRester now has get_materials_id_references helper method.
  • Minor fix for Vasprun.final_energy.
  • Added mp_decode option to MPRester.query to allow option to not decode into pymatgen objects.
  • New POTCAR hash scheme to more robustly identify unique POTCARs.
  • Link to http://bit.ly/materialsapi for information on Materials API document schema for use with MPRester.query method.

v3.0.11

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v3.0.10

@shyuep shyuep released this · 508 commits to master since this release

  • Fix cartesian coord parsing in Poscar class.
  • Vasprun now works with non

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v3.0.9

@shyuep shyuep released this · 540 commits to master since this release

  • Major bug fixes for CIF parsing (Will Richards).
  • Support for {Li,Na} syntax in parse_criteria for MPRester.
  • Additional example notebook for ordering and enumeration.
  • More robust checking for oxidation states in EnumerateStructureTRansformation.
  • Improvements to Slab polarity checking.

v3.0.8

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v3.0.8

@shyuep shyuep released this · 578 commits to master since this release

  • Massive update to abinitio (Matteo).
  • Improvements to OUTCAR parsing (Ioannis Petousis).

v3.0.7

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v3.0.7

@shyuep shyuep released this · 847 commits to master since this release

  • Powerful Slab generation algorithms (beta!).
  • Improvements to DiffusionAnalyzer with constant smoothing option.
  • Significantly improve look of DOS plots using prettyplotlib.

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v3.0.6

@shyuep shyuep released this · 1234 commits to master since this release

  • Cost analysis module (Anubhav Jain)
  • More Py3k fixes.
  • Extensive abinitio updates (Matteo).

v3.0.5

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v3.0.5

@shyuep shyuep released this · 1329 commits to master since this release

  • Completely revamped symmetry package. The finder.SymmetryFinder and pointgroup and spacegroup modules are now deprecated. Instead, all symmetry analysis is in the :module:pymatgen.symmetry.analyzer_ module. There is also a completely rewritten support for symmetry groups in :module:pymatgen.symmetry.groups_. Structure now supports a static constructor to generate a structure from a spacegroup (see examples).
  • BatteryAnalyzer class (Anubhav Jain) to provide for some common analysis of intercalation electrodes.
  • Minor bug fixes for structure_matcher, lattice, abinitio.
  • MOAB qadapter for abinit. (Liam Damewood)

v3.0.4

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v3.0.4

@shyuep shyuep released this · 1432 commits to master since this release

  • Fix missing structures json data.

v3.0.3

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v3.0.3

@shyuep shyuep released this · 1434 commits to master since this release

  • Updates to DiffusionAnalyzer for more fine

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v3.0.2

@shyuep shyuep released this · 1643 commits to master since this release

  1. Consistent use of unicode throughout pymatgen.
  2. Minor bug fixes.

v3.0.1

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