Source

jumboconverters-compchem /

Filename Size Date modified Message
jc-compchem-all
jc-compchem-amber
jc-compchem-core
jc-compchem-dalton
jc-compchem-dlpoly
jc-compchem-dummy
jc-compchem-gamessuk
jc-compchem-gaussian
jc-compchem-jaguar
jc-compchem-nwchem
jc-compchem-testutils
jc-compchem-turbomole
tools
78 B
5.5 KB
817 B
4.7 KB
1.6 KB
This project converts legacy files to CML and related semantics

After it has been built check it with:

mvn test

to run an example (with appropriate classpath or using maven) from project home

mvn exec:java  -Dexec.mainClass=org.xmlcml.cml.converters.compchem.gaussian.Converter -Dexec.args="-in D:/workspace/jumbo-converters/jumbo-converters-gaussian/examples/pyridone.gau -out D:/workspace/jumbo-converters/jumbo-converters-gaussian/examples/pyridone.cml"

It should be possible to use filenames relative to the projects, e.g. examples/pyridone.gau

also try:
mvn exec:java -e -Dexec.mainClass=org.xmlcml.cml.converters.compchem.gaussian.ConverterImpl -Dexec.args="-in examples/c10000.pun -intype gamessuk.punch -out examples/c10000.gamessuk.punch.xml -outtype gamessuk.punch.xml"

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