More parsers
There are a lot of additional parsers that we have not considered yet. They all come with their own test files. I managed to add the parsers (submodule, setup.py, matching) already, but most of them are not running yet.
more DFT (and MD) parsers
-
LammpsParser: added, runs in principle -
AmberParser: added, tries to use the old metainfo, the relavant parts have to use the loaded legacy metainfo env from the superBackend, smartparser -
GromacsParser: added, MD, smartparser, throws exception -
GromosParser: added, MD, smartparser, throws exception (missing metadata) -
NamdParser: added, MD, smartparser -
CharmmParser: added, MD, smartparser -
TinkerParser: added, MD, smartparser, throws exception (missing metadata) -
DftbPlusParser: added, conflicts with redefined metainfo definitions -
AsapParser: added, seems to work fine -
FploParser: added, throws exception -
OpenKIM: added but most metainfo are missing -
empo: project is empty -
mopac: added, seems to work fine
other parsers
-
AtomicDataParser (parser-atomic-data): This one is for a different domain and should be handled seperatly. -
QhpParser (parser-quasi-harmonic-properties): not added, is not a code parser. ditto.
The parsers are added to branch dev-more-parsers
in this project. The actual parsers use the branch nomad-fair-metainfo
. All development should happen on those branches, before we add them to the actual NOMAD.
Edited by Markus Scheidgen