v2018.2.13

@shyuep shyuep released this Feb 13, 2018 · 14 commits to master since this release

  • Improved chemenv parameters and bug fixes (David Waroquiers).
  • Improved Qchem IO (Shyam).
  • Improved interfacial reactions.
  • local_env update (Nils).
  • Improved ABINIT support (@gmatteo).
  • Misc bug fixes.

v2018.1.29

@shyuep shyuep released this Jan 29, 2018 · 196 commits to master since this release

  • Improvements to local_env (Nils)
  • Term symbols for Element (Weike Ye).
  • Timeout for enumlib (Horton).

v2018.1.19

@shyuep shyuep released this Jan 19, 2018 · 310 commits to master since this release

  • Phonon plotting and analysis improvements (Guido Petretto).
  • Voronoi site finder (Hanmei Tang)
  • Some bug fixes for Gaussian (Marco Esters)
  • Misc improvements.

v2017.12.30

@shyuep shyuep released this Dec 30, 2017 · 358 commits to master since this release

  • Added detailed Shannon radii information and method.
  • Magoms for lanthanides (Weike Ye)
  • Chemenv improvements (David Waroquiers)
  • Ewald summation improvements (Logan Ward)
  • Update to ABINIT support (G Matteo)

v2017.12.15

@shyuep shyuep released this Dec 15, 2017 · 408 commits to master since this release

  • Deprecated methods cleanup for 2018. Note that this may break some legacy
    code. Please make sure you update your code!

v2017.12.8

@shyuep shyuep released this Dec 8, 2017 · 458 commits to master since this release

  • Pymatgen no longer depends on pyhull.
  • MPRester method to get interface reaction kinks between two reactants.
  • Misc improvements.

v2017.12.6

@shyuep shyuep released this Dec 6, 2017 · 465 commits to master since this release

  • Support for HDF5 output for VolumetricData (CHGCAR, LOCPOT, etc.).
  • Support for Crystal Orbital Hamilton Populations (COHPs) (@marcoesters)
  • REST interface for Pourbaix data
  • Support for optical property parsing in Vasprun.
  • Improvements to LammpsData
  • Misc bug fixes.

v2017.11.30

@shyuep shyuep released this Nov 30, 2017 · 489 commits to master since this release

  • Fix for severe enumlib_caller bug. This causes enumerations not to be carried
    out properly due to bad accounting of symmetry of ordered sites. It results
    in too few orderings.
  • New method to extract clusters of atoms from a Molecule based on bonds.

v2017.11.27

@shyuep shyuep released this Nov 28, 2017 · 502 commits to master since this release

  • Improvements to FEFF
  • MPRester now supports surface data.
  • Improvement to DiscretizeOccupanciesTransformation.

v2017.11.9

@shyuep shyuep released this Nov 9, 2017 · 523 commits to master since this release

  • Massive rewrite of LAMMPSData to support more functionality (Zhi Deng)
  • Misc bug fixes.