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Auto-FOX 0.9
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@BvB93 BvB93 released this 05 Mar 15:27
· 280 commits to master since this release
0.9
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Auto-FOX 0.9.1

  • Added the new segment_dict parameter to the PSFContainer.generate_x() functions.
  • Added the new PSFContainer.sort_values method.
  • Store metadata and net charges for each individual system in PES-averaged ARMC and ARMCPT.
  • Fixed an issue wherein frozen atomic charges were ignored when not explicitly specified.
  • Fixed in issue wherein PSFContainer.sort_values did not not update the residue ID.
  • Fixed an issue wherein guessed parameters could overwrite ones that were explicitly specified.
  • Fixed an issue wherein frozen parameters weren't properly sorted.
  • Fixed an issue wherein the mean pair-density was computed using lattice vectors in non-periodic calculations.

Auto-FOX 0.9.0

  • Fixed an issue wherein PSFContainer.to_atom_alias_dict would assign incorrect indices to atom aliases.
  • Fixed an issue wherein treating an entire ARMC parameter block as frozen could raise.
  • Added the FOX.MultiMolecule.lattice property for storing the lattice vectors of periodic systems.
  • Added FOX.io.lattice_from_cell, a function for reading lattice vectors from CP2K .cell files.
  • Added support for periodic ADF and RDF calculations.
  • Added the new job.lattice keyword to the ARMC workflow for specifying lattice vectors of the reference system.
  • Lattice vectors are now preserved when interconverting between PLAMS, ASE and Auto-FOX.
  • Read the pressure from the CP2K .out file when calculating the bulk modulus, rather than calculating it from scratch.
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