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The initial version of geo opt parsing now ready.
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- parser/parser-cpmd/cpmdparser/versions/cpmd41/commonparser.py 301 additions, 7 deletions...er/parser-cpmd/cpmdparser/versions/cpmd41/commonparser.py
- parser/parser-cpmd/cpmdparser/versions/cpmd41/geooptparser.py 133 additions, 0 deletions...er/parser-cpmd/cpmdparser/versions/cpmd41/geooptparser.py
- parser/parser-cpmd/cpmdparser/versions/cpmd41/singlepointparser.py 14 additions, 206 deletions...rser-cpmd/cpmdparser/versions/cpmd41/singlepointparser.py
- src/test/scala/eu/nomad_lab/parsers/CpmdParserSpec.scala 3 additions, 0 deletionssrc/test/scala/eu/nomad_lab/parsers/CpmdParserSpec.scala
- test/examples/geo_opt/GEOMETRY 0 additions, 0 deletionstest/examples/geo_opt/GEOMETRY
- test/examples/geo_opt/GEOMETRY.xyz 0 additions, 0 deletionstest/examples/geo_opt/GEOMETRY.xyz
- test/examples/geo_opt/GEO_OPT.xyz 0 additions, 0 deletionstest/examples/geo_opt/GEO_OPT.xyz
- test/examples/geo_opt/HESSIAN 0 additions, 0 deletionstest/examples/geo_opt/HESSIAN
- test/examples/geo_opt/LATEST 0 additions, 0 deletionstest/examples/geo_opt/LATEST
- test/examples/geo_opt/RESTART.1 0 additions, 0 deletionstest/examples/geo_opt/RESTART.1
- test/examples/geo_opt/input.inp 0 additions, 0 deletionstest/examples/geo_opt/input.inp
- test/examples/geo_opt/output.out 0 additions, 0 deletionstest/examples/geo_opt/output.out
- test/examples/geo_opt/run.sh 0 additions, 0 deletionstest/examples/geo_opt/run.sh
- test/unittests/cpmd_4.1/H_CVB_BLYP.psp 28 additions, 0 deletionstest/unittests/cpmd_4.1/H_CVB_BLYP.psp
- test/unittests/cpmd_4.1/O_MT_BLYP.psp 1301 additions, 0 deletionstest/unittests/cpmd_4.1/O_MT_BLYP.psp
- test/unittests/cpmd_4.1/geo_opt/bfgs/GEOMETRY 2 additions, 0 deletionstest/unittests/cpmd_4.1/geo_opt/bfgs/GEOMETRY
- test/unittests/cpmd_4.1/geo_opt/bfgs/GEOMETRY.xyz 4 additions, 0 deletionstest/unittests/cpmd_4.1/geo_opt/bfgs/GEOMETRY.xyz
- test/unittests/cpmd_4.1/geo_opt/bfgs/GEO_OPT.xyz 20 additions, 0 deletionstest/unittests/cpmd_4.1/geo_opt/bfgs/GEO_OPT.xyz
- test/unittests/cpmd_4.1/geo_opt/bfgs/HESSIAN 7 additions, 0 deletionstest/unittests/cpmd_4.1/geo_opt/bfgs/HESSIAN
- test/unittests/cpmd_4.1/geo_opt/bfgs/LATEST 2 additions, 0 deletionstest/unittests/cpmd_4.1/geo_opt/bfgs/LATEST
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