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v0.4.0

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@shyuep shyuep released this 22 Apr 15:14
· 311 commits to main since this release
v0.4.0
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shyuep Shyue Ping Ong
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Learn about vigilant mode.
  • All PropCalcs now support ASE Atoms as inputs, as well as pymatgen Structures.
  • Added MDCalc class for molecular dynamics simulations. (@rul048)
  • Minor updates to EquilibriumBenchmark to make it easier to reproduce matpes.ai/benchmarks results. (@rul048)

Contributors

rul048
Assets 2
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