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Published March 1, 2020 | Version 0.10.0
Software Open

QMflows

Description

Version 0.11.0 (17/11/2021) New
  • Add support for reading CP2K MOs from unrestricted calculations.
  • Add support for reading CP2K >=8.2 MOs.
  • Add a template for (CP2K) cell optimizations: qmflows.cell_opt.
  • Add a generic keyword for the CP2K GAL19 non-bonded forcefield.
  • Add 6 new generic properties to qmflows.cp2k and qmflows.cp2k_mm outputs:
    • volume
    • forces
    • coordinates
    • temperature
    • lattice
    • pressure
Changed
  • Make qmflows.Package instance more compatible with builtin functions.
  • Remove the unused __block_replace functionality.
  • Remove the cell parameters from the qmflows.cp2k_mm templates.
  • Remove the 2-digit restriction from CP2K cell parameters.
  • Check for duplicate keys when parsing .yaml inputs.
  • QMFlows templates are now always copied when getting them (requires Python >= 3.7).
  • Make RDKit an optional dependency (requires Python >= 3.7).
Fix
  • Fix the ResultWrapper parameters being ordered incorrectly.
  • Fix qmflows.cp2m_mm ignoring the executable key.
  • Fix qmflows.InitRestart failing on consecutive calls.
  • Fix qmflows.CP2KMM_Result not inheriting from qmflows.CP2K_Result.
  • Remove usage of the CP2K USE_ELEMENT_AS_KIND keyword.

Notes

If you use this software, please cite it as below.

Files

SCM-NV/qmflows-0.11.0.zip

Files (15.2 MB)

Name Size
md5:2b4d712b5aefdd9f77e26703b7cd6fce
15.2 MB Preview Download

Additional details

Related works

Is supplement to
https://github.com/SCM-NV/qmflows/tree/0.11.0 (URL)