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@oschuett oschuett commented Sep 10, 2023

This PR replaces the two confusing logical keywords EVAL_ENERGY_FORCES and EVAL_FORCES with a single enum keyword that has three options:

  • NONE: Evaluate nothing
  • ENERGY: Evaluate only the energy
  • ENERGY_FORCES: Evaluate energy and forces

The old keywords are marked as deprecated, but still work to retain backwards compatibility.

See also #2974, #894, and https://groups.google.com/g/cp2k/c/40BM0xIXak8/m/NtJ9iYb7BAAJ.

@oschuett oschuett merged commit 96b3c5e into cp2k:master Sep 11, 2023
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