1. Jens Thomas
  2. compchem_quixote

Commits

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Author Commit Message Date Builds
jmht
Comment out Gaussian test as it won't work with the new dictRefs. Is fixed in new version of jumbo-converters in petermr repository
jmht
Changed hostname to hostName.
jmht
Add DFT Functional to template.
jmht
Rationalised names to match the changes to the compchem convention.
jmht
NWChem importer test.
jmht
Changes for the new data model. Currently using NWChem as the main test code - will reintegrate Gaussian asap.
jmht
Test files for NWChem.
Sam Adams
fixed dependency management
Sam Adams
Update dependencies
Sam Adams
Refactoring CompChem Importers
Sam Adams
Tidying poms
Sam Adams
Fixed pom.xml warnings
Sam Adams
Fixed lots of checkstyle violations
Sam Adams
Fix gaussian log file in comp template
Sam Adams
Fixed NWChem Log File link
Sam Adams
Fix relative/absolute URIs in compchem + crystallography templates
Sam Adams
Fix to SwordClient package deposit
Sam Adams
Updates for CLI tools
Sam Adams
Made css pluggable
Sam Adams
Generate search forms dynamically
Sam Adams
Simplifying configuration injection
Sam Adams
Tidying up SparqlBuilder
Sam Adams
Refactoring chemical importers to share more code
Sam Adams
Tidying up imports
Sam Adams
Refactored inchi generation
Sam Adams
Renamed class
Sam Adams
Refactoring chemistry importers
Sam Adams
Refactored deposit processing
Sam Adams
Migrated to packages to chempound.net
Sam Adams
migration to new client utils
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