Commits

Author Commit Message Labels Comments Date
Sam Adams
Fixes to compchem template
Sam Adams
Abstracted CML import common functions
Sam Adams
update to compchem
Sam Adams
Renamed Hartree-Fock Enery > Final Energy. Fixes #11
Sam Adams
Updated sword libraries
Sam Adams
Updated templates
Sam Adams
Refactored plugin / template loading
Sam Adams
Added complex compchem types
Sam Adams
Improved compchem RMSD format
Sam Adams
More refactoring Cml2Rdf
Sam Adams
Refactoring Cml2Rdf
Sam Adams
Added tests for compchem search
Sam Adams
Refactored search; added tests
Sam Adams
Moved different module tests to different ports
Sam Adams
Added link to issue tracker
Sam Adams
Updates to search
Sam Adams
Updated identifier import / display
Sam Adams
Improved gaussian resource identification
Sam Adams
Added basic indexer framework
Sam Adams
bug fixes
Sam Adams
Updated item type handling; rdf query
Sam Adams
Removed debug statement
Sam Adams
Updated for changes to converters
Sam Adams
Added file input to GaussianImporter
Sam Adams
added input file to compchem template
Sam Adams
Renamed class
Sam Adams
added input file support to gaussian import
Sam Adams
Added author list
Sam Adams
Added license handling
Sam Adams
Reorganising RDF access
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