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ulissigroup / vasp-interactive

GNU Lesser General Public License v2.1
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Patch to allow minimal VASP 5 compatibility #28

Closed alchem0x2A closed 1 year ago

alchem0x2A commented 1 year ago

see #6 This patch enables minimal vasp 5 support (so far only energy and forces). A few limitations:

  1. txt field of VaspInteractive must not be stdout or supressed
  2. Other properties such as stress / dipole are not reliable (disabled parsing)
  3. Sinc energy and forces are parsed from vasp.out, round-off error exists

Unit tests are also made cheaper for shorter CI test time.