Commits

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Author Commit Message Labels Comments Date
jmht
Property calculations now working for Electromagnetic Potentials and Diamagnetic Shieldings.
jmht
Property calculations now working with simple data. Now need to look at extendind to more complex properties.
jmht
Latest update to property runs.
jmht
First batch of changes to get property module working.
jmht
Changes needed due to rename of copy to copyRelative.
jmht
Removed as uneeded.
jmht
Change necessiated by renaming copy to copyRelative.
jmht
Changes to make Gaussian work with new convention.
jmht
Addeded test for NWChem log files.
jmht
Removed redundant files.
jmht
New Convetion-compliant NWChem log parsers.
petermr
merged Jens Guassian and DLPOLY resources
petermr
settings
petermr
continued bug fighting
petermr
added new 914 parser
petermr
fixed poms and depdnencies
petermr
fixed poms
petermr
more tidying
petermr
refactored poms etc.
petermr
coordinating modules
petermr
cleaned poms
petermr
cleaned poms
petermr
bugfixing continues
petermr
removed some modules to avoid overflow
petermr
removed mopac
petermr
fixing jcamp jar
petermr
removed foo from hgignore
petermr
more pom debugging
petermr
fixed poms
petermr
first commit