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@shyuep shyuep released this 22 Oct 03:10
· 68 commits to master since this release
v2024.10.22
aa37e99
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shyuep Shyue Ping Ong
SSH Key Fingerprint: 3HXi8plkcrVQzydQ1vbqQ9MfHg67TGetVGY/QOwMz9g Learn about vigilant mode.
  • New pyamtgen.io.vasp.VaspDir class for easy navigation of VASP directories as pymatgen objects.
  • Fix gaussian input parser (@sio-salt)
  • Fix: preserve site properties over cell transform (@Lattay)
  • Make Incar keys case insensitive, fix init Incar from dict val processing for str/float/int (@DanielYang59)
  • Fix: Preserve PBC info in AseAtomsAdaptor (@jsukpark)
  • Migrate ext.COD from mysql to REST API (@DanielYang59)
  • Fix: Parsing bugs in io.pwscf.PWInput (@jsukpark)
  • Fix arg passing in inverse property of SymmOp (@DanielYang59)
  • Add support for use_structure_charge keyword in FHI-aims input generator (@ansobolev)
  • Fix: savefig in pmg.cli.plot (@DanielYang59)
  • Fix: Volumetric data and XDATCAR parsing for monatomic structures (@esoteric-ephemera)
  • Support to aims format from Structure instance (@ansobolev)
  • Fix: Bugfix for Ion CO2(aq) reduced formula (@rkingsbury)
  • Replace deprecated ExpCellFilter with FrechetCellFilter (@ab5424)

Contributors

rkingsbury, ansobolev, and 6 other contributors
Assets 2
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