Distinguish weak and strong code support
The quality of most parsers is not good. We should publicly distinguish three types of parsers:
- full parsers with archive support that create an archive and all searchable metadata
- metadata parsers that do not create a real archive and only provide the section metadata or parts of it
- parsers that do not exist and where we only do the mainfile detection
parser | complex. | state | entries | TODO (priority) |
---|---|---|---|---|
abinit | 2 | new + tests | 18,781 | update metainfo(10) |
amber | 3 | basic + tests | 1 | implement full parser |
asap | 1 | new + tests | 3 | |
atk | 1 | new + tests | 0 | |
band | 2 | new + tests | 51 | add code-specific metainfo |
bigdft | 1 | new + tests | 0 | |
castep | 3 | new + tests | 1820 | |
charmm | 3 | basic + tests | 7 | |
cp2k | 3 | new + tests | 3451 | test other versions, calculation types(10) |
cpmd | 1 | basic + tests | 1 | implement full parser |
crystal | 2 | new + tests | 4228 | |
dftbplus | 2 | basic + tests | 1 | implement full parser |
dl-poly | 3 | basic + tests | 2 | implement full parser |
dmol3 | 2 | basic + tests | 2 | implement full parser |
eelsdb | 1 | new crawler | ? | ? |
elastic | 2 | new + tests | 18 | |
elk | 2 | basic + tests | 3 | implement full parser |
exciting | 3 | new + tests | 17851 | add support for other outputs (5) |
fhi-aims | 3 | new + tests | 978899 | update metainfo(10), add props.(6) |
fhi-vibes | 1 | new + tests | 0 | include support for other codes, metainfo |
fleur | 2 | basic + tests | 11 | implement full parser |
fplo | 3 | basic + tests | 2 | implement full parser |
gamess | 2 | basic + tests | 73 | implement full parser |
gaussian | 2 | new + tests | 1641540 | update metainfo(10) |
gpaw | 2 | new + tests | 13175 | add props.(7) |
gromacs | 2 | new + tests | 12 | add support for other formats(7) |
gromos | 2 | basic + tests | 3 | implement full parser |
gulp | 2 | basic + tests | 3 | implement full parser |
lammps | 2 | new + tests | 3106 | |
lib-atoms | 2 | basic + tests | 7 | implement full parser |
molcas | 2 | basic + tests | 4 | implement full parser |
mopac | 2 | basic + tests | 2 | implement full parser |
mpes | 1 | new json | ? | ? |
namd | 2 | basic + tests | 7 | implement full parser |
nwchem | 1 | new + tests | 1896 | |
octopus | 2 | new + tests | 108283 | update metainfo(10) |
onetep | 3 | basic + tests | 8 | implement full parser |
openkim | 2 | new + tests | 1 | |
orca | 2 | new + tests | 90081 | update metainfo(10) |
phonopy | 2 | new + tests | 401 | |
qbox | 3 | basic + tests | 30 | implement full parser |
quantum-espre | 3 | new + tests | 98038 | |
siesta | 2 | basic + tests | 1 | implement full parser |
tinker | 2 | basic + tests | 5 | implement full parser |
turbomole | 3 | new + tests | 846 | |
vasp | 3 | new + tests | 7983375 | |
wien2k | 2 | new + tests | 1743 | parse more quantities |