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Fixed issue in not giving the geometry optimization completion flag properly,...
Fixed issue in not giving the geometry optimization completion flag properly, fixed issue in reading geometry optimization frames if maximum number of steps reached.
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- parser/parser-cp2k/cp2kparser/versions/cp2k262/geooptparser.py 28 additions, 25 deletions...r/parser-cp2k/cp2kparser/versions/cp2k262/geooptparser.py
- regtests/cp2k_2.6.2/geo_opt/max_steps/gopt-pos-1.xyz 174 additions, 0 deletionsregtests/cp2k_2.6.2/geo_opt/max_steps/gopt-pos-1.xyz
- regtests/cp2k_2.6.2/geo_opt/max_steps/gopt.inp 187 additions, 0 deletionsregtests/cp2k_2.6.2/geo_opt/max_steps/gopt.inp
- regtests/cp2k_2.6.2/geo_opt/max_steps/unittest.out 2720 additions, 0 deletionsregtests/cp2k_2.6.2/geo_opt/max_steps/unittest.out
- regtests/regtests.py 39 additions, 0 deletionsregtests/regtests.py
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