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v3.0.13

@shyuep shyuep released this · 27 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 · 416 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 · 448 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 · 486 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 · 755 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 · 1142 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 · 1237 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 · 1340 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 · 1342 commits to master since this release

  • Updates to DiffusionAnalyzer for more fine

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v3.0.2

@shyuep shyuep released this · 1551 commits to master since this release

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

v3.0.1

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v3.0.1

@shyuep shyuep released this · 1594 commits to master since this release

  1. Minor bug fixes for cifio.
  2. Py3k updates for abinitio.

v3.0.0

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v3.0.0

@shyuep shyuep released this · 2609 commits to master since this release

  • Pymatgen is now completely Python 2.7 and Python 3.x compatible!
  • Spglib and pyhull have been updated to support Python 3.x.
  • Completely rewritten pure python cifio module (courtesy of William Davidson Richards) removed dependency on PyCIFRW, which has been causing many issues with installation.
  • Structure and Molecule now supports a very convenient to() and from_str and from_file functionality. Instead of trying to load the appropriate parser, you can output and read from the appropriate formats directly. See example usage.
  • ~50% speedup to LinearAssignment code.
  • Continuous integration and contribution guidelines now include Python 3.
  • Backwards incompatible changes
  • matgenie.py has now been renamed simply "pmg" for brevity.
  • All deprecated methods in pymatgen 2.x have been removed. E.g., pymatgen.core.structure_modifier is no longer available.
  • Pymatgen classes now uses the as_dict() method protocol implemented in the Monty package. The to_dict property is now deprecated and will be removed in pymatgen v3.1.
  • Update main docs page examples with the new Structure to, from formats.

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v2.10.6

@shyuep shyuep released this · 2769 commits to master since this release

  • Bug fix for np1.9 incompatibility. Now works.
  • Use wheel for pymatgen deployments.
  • matgenie.py is now renamed to pmg for faster CLI usage.
  • Improvements to KPOINTS automatic generation.
  • Simpler and faster Structure.get_all_neighbors

v2.10.5

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v2.10.5

@shyuep shyuep released this · 2787 commits to master since this release

  • DiffusionAnalyzer now has non

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v2.10.3

@shyuep shyuep released this · 2923 commits to master since this release

  1. MPRester.query now supports a simple but powerful string criteria syntax with support for wild cards.
  2. Improvements to Composition - support for negative compositions, sorting etc.
  3. Speed ups to StructureMatcher.

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Bug fix release

@shyuep shyuep released this · 2980 commits to master since this release

  1. Bug fix for Projected DOS parsing in new Vasprun.
  2. Compatibility now has a explain method which provides a detailed outline of the changes that a Compatibility makes to an Entry.

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Major new release with Materials API v2 support

@shyuep shyuep released this · 2991 commits to master since this release

  1. Major update: MPRester now uses Materials API v2! Also major refactoring of MPRester.
  2. Vastly improved Vasprun parser using cElementTree. Twice as fast, half as much code and easier to maintain.
  3. Vast improvements to Qchem functionality (Xiaohui Qu).
  4. Improved handling of Structure manipulations for extremely large structures (particularly in terms of memory consumption).
  5. Bug fix for XYZ parsing for scientific notation.
  6. Improve monty.serialization for transparent handling of JSON vs YAML. Requirements updated to monty>=0.3.3.
  7. Update numpy requirements to 1.8+. Fixes memory leak.
  8. Other minor bug fixes.

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Defect transformations, optical properties and misc improvements.

@shyuep shyuep released this · 3159 commits to master since this release

  1. Defect transformations (Bharat).
  2. Support for optical properties (Geoffroy Hautier and David Waroquiers).
  3. Improved support for some VASP output files (XDATCAR and OSZICAR).
  4. Refactored compatibilities now uses YAML for ease of reading.

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Bug fix release

@shyuep shyuep released this · 3301 commits to master since this release

  1. Bug fix for get_xrd_plot.
  2. Speed up XRD calculator by allowing specification of two theta ranges.
  3. Minor improvements to Gulp caller.

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Bug fix for XRD calculator and misc improvements.

@shyuep shyuep released this · 3307 commits to master since this release

  1. Bug fix for unequal coefficients sizes in XRD.
  2. Support for Ag radiation in XRD calculator.
  3. Improved Procar class for extraction of information. (Germain Salvato Vallverdu)
  4. Bug fix for extraction of GGA data from Materials API.

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Improvements to XRDCalculator

@shyuep shyuep released this · 3345 commits to master since this release

  1. XRDCalculator now supports disordered structures.
  2. Minor speed ups and improvements.

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Beta XRD calculator and dielectric constants

@shyuep shyuep released this · 3371 commits to master since this release

  1. Initial beta version of XRD pattern calculator.
  2. Pymatgen now uses spglib 1.6.0.
  3. Update to Vasprun to compute static deilectric constants with DFPT in VASP. (Geoffroy Hautier)

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Bug fix release

@shyuep shyuep released this · 3420 commits to master since this release

  1. Quick bug-fix release that provides a better solution to Structure handling of properties instead of sanitizing MPRester structures.

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Minor bug fixes

@shyuep shyuep released this · 3605 commits to master since this release

  1. Bug fix for linear assignment, which may sometimes affect Structure Matcher results.
  2. Minor improvement to the way grand canonical PDs work.

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