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The optimised geometry is now read from an external file with ASE.
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- parser/parser-cp2k/cp2kparser/versions/cp2k262/commonmatcher.py 5 additions, 9 deletions.../parser-cp2k/cp2kparser/versions/cp2k262/commonmatcher.py
- parser/parser-cp2k/cp2kparser/versions/cp2k262/geooptparser.py 36 additions, 6 deletions...r/parser-cp2k/cp2kparser/versions/cp2k262/geooptparser.py
- parser/parser-cp2k/cp2kparser/versions/cp2k262/inputparser.py 38 additions, 14 deletions...er/parser-cp2k/cp2kparser/versions/cp2k262/inputparser.py
- parser/parser-cp2k/cp2kparser/versions/cp2k262/singlepointparser.py 6 additions, 0 deletions...ser-cp2k/cp2kparser/versions/cp2k262/singlepointparser.py
- test/unittests/cp2k_2.6.2/geo_opt/H2O-nonbonded_nl_p0-1.out 0 additions, 9 deletionstest/unittests/cp2k_2.6.2/geo_opt/H2O-nonbonded_nl_p0-1.out
- test/unittests/cp2k_2.6.2/geo_opt/H2O-pos-1.xyz 0 additions, 60 deletionstest/unittests/cp2k_2.6.2/geo_opt/H2O-pos-1.xyz
- test/unittests/cp2k_2.6.2/geo_opt/geo_opt.inp 0 additions, 80 deletionstest/unittests/cp2k_2.6.2/geo_opt/geo_opt.inp
- test/unittests/cp2k_2.6.2/geo_opt/unittest.out 0 additions, 30642 deletionstest/unittests/cp2k_2.6.2/geo_opt/unittest.out
- test/unittests/cp2k_2.6.2/run_tests.py 28 additions, 4 deletionstest/unittests/cp2k_2.6.2/run_tests.py
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