CENSO 3.0.5

Webpage

https://github.com/grimme-lab/CENSO
https://xtb-docs.readthedocs.io/en/latest/CENSO_docs/censo.html

Version

3.0.5

Installation Environment

  • Python 3.14.2 (pyenv 2.6.17)
  • anmr (enso 2.0.2)
  • other dependent packages

Brief Installation Procedure

$ module purge
$ module load pyenv/2.6.17
$ export PYENV_ROOT=/apl/pyenv/repos/2.6.17
$ pyenv virtualenv 3.14.2 3.14.2-censo-3.0.5
$ pyenv activate 3.14.2-censo-3.0.5
(3.14.2-censo-3.0.5) $ eval "$(pyenv init -)"
(3.14.2-censo-3.0.5) $ pip install censo pytest matplotlib pandas

Notes

  • This is installed in the pyenv environment prepared on the shared area.
  • Settings like PATH are described in "censo/3.0.5" module. Please check samples in /apl/censo/3.0.5/samples.
  • Executable of anmr (from ENSO 2.0.2) is available in /apl/censo/3.0.5/bin.
  • ORCA 6.1.1 and Turbomole 8.0 work fine with CENSO 3.0.5.
    • xTB 6.7.x may not work with this version.
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