Supported parsers¶
This is a list of all available parsers and supported file formats:
ABINIT, AMS, QuantumATK, BigDFT, CASTEP, CHARMM, CP2K, CPMD, CRYSTAL, DMol3, Elk, exciting, FHI-aims, FLEUR, FPLO, GAMESS, Gaussian, GPAW, Molcas, MOPAC, NWChem, Octopus, ONETEP, OpenMX, ORCA, Psi4, Qball, Qbox, QuantumESPRESSO, SIESTA, TURBOMOLE, VASP, WIEN2k, YAMBO, ABACUS, Amber, ASAP, BOPfox, DFTB+, DL_POLY, GROMACS, GROMOS, GULP, LAMMPS, libAtoms, NAMD, Tinker, xTB, AFLOW, ASR, ElaStic, FHI-vibes, LOBSTER, Atomate, phonopy, EELSDB, QuantumEspressPhonon, QuantumEspressoEPW, QuantumESPRESSOXSpectra, OpenKIM, Wannier90, w2dynamics, soliddmft, OCEAN, NeXus, eLabFTW
Atomistic codes¶
ABINIT¶
parser | ABINIT |
---|---|
format homepage | https://www.abinit.org/ |
plugin name | parsers/abinit |
package | electronicparsers.abinit |
parser class | electronicparsers.abinit.parser.AbinitParser |
parser code | https://github.com/nomad-coe/electronic-parsers/tree/develop/electronicparsers/abinit |
Input Filename | Description |
---|---|
*.*o* |
Mainfile: a plain text file w/ user-defined name |
*.files |
plain text; user-defined filenames |
*.*i* |
plain text, input parameters |
*_o_DDB |
netcdf binary file, Derivative DataBases of total energy |
*_o_DEN |
netcdf binary file, charge density |
*_o_EIG |
text file, eigenvalues |
*_o_WFK |
netcdf binary file, wavefunction |
*o_SCR |
netcdf binary file, RPA inverse dielectric screening |
*o_SIGRES |
netcdf binary file, GW self-energy correction |
log |
plain text, redirection of screen output (stdout ) |
AMS¶
parser | AMS |
---|---|
format homepage | https://www.scm.com |
plugin name | parsers/ams |
package | electronicparsers.ams |
parser class | electronicparsers.ams.parser.AMSParser |
parser code | https://github.com/nomad-coe/electronic-parsers/tree/develop/electronicparsers/ams |
QuantumATK¶
parser | QuantumATK |
---|---|
format homepage | https://www.synopsys.com/silicon/quantumatk.html |
plugin name | parsers/atk |
package | electronicparsers.atk |
parser class | electronicparsers.atk.parser.ATKParser |
parser code | https://github.com/nomad-coe/electronic-parsers/tree/develop/electronicparsers/atk |
Input Filename | Description |
---|---|
*.nc |
The NetCDF output is used as the mainfile (HDF5 output is currently not yet supported) |
* |
Other ATK input and output files act as auxiliary files that can be downloaded, put are not parsed |
BigDFT¶
parser | BigDFT |
---|---|
format homepage | http://bigdft.org/ |
plugin name | parsers/bigdft |
package | electronicparsers.bigdft |
parser class | electronicparsers.bigdft.parser.BigDFTParser |
parser code | https://github.com/nomad-coe/electronic-parsers/tree/develop/electronicparsers/bigdft |
CASTEP¶
parser | CASTEP |
---|---|
format homepage | http://www.castep.org/ |
plugin name | parsers/castep |
package | electronicparsers.castep |
parser class | electronicparsers.castep.parser.CastepParser |
parser code | https://github.com/nomad-coe/electronic-parsers/tree/develop/electronicparsers/castep |
CHARMM¶
parser | CHARMM |
---|---|
format homepage | https://www.charmm.org |
plugin name | parsers/charmm |
package | electronicparsers.charmm |
parser class | electronicparsers.charmm.parser.CharmmParser |
parser code | https://github.com/nomad-coe/electronic-parsers/tree/develop/electronicparsers/charmm |
CP2K¶
parser | CP2K |
---|---|
format homepage | https://www.cp2k.org/ |
plugin name | parsers/cp2k |
package | electronicparsers.cp2k |
parser class | electronicparsers.cp2k.parser.CP2KParser |
parser code | https://github.com/nomad-coe/electronic-parsers/tree/develop/electronicparsers/cp2k |
CPMD¶
parser | CPMD |
---|---|
format homepage | https://www.cpmd.org/ |
plugin name | parsers/cpmd |
package | electronicparsers.cpmd |
parser class | electronicparsers.cpmd.parser.CPMDParser |
parser code | https://github.com/nomad-coe/electronic-parsers/tree/develop/electronicparsers/cpmd |
CRYSTAL¶
parser | CRYSTAL |
---|---|
format homepage | https://www.crystal.unito.it/ |
plugin name | parsers/crystal |
package | electronicparsers.crystal |
parser class | electronicparsers.crystal.parser.CrystalParser |
parser code | https://github.com/nomad-coe/electronic-parsers/tree/develop/electronicparsers/crystal |
Input Filename | Description |
---|---|
<text_file> |
Mainfile, plain text file w/arbitrary name. E.g., simulation.out |
<text_file>.d12 |
Program input. Plain text file with the same name (different extension) as the mainfile. E.g. simulation.d12 |
AUX FILES | Description |
<text_file>.f25 |
Output of various electronic and electrical properties. Plain text file with the same name (different extension) as the mainfile. NOTE: required in order to parse band structures and density of states. E.g. simulation.f25 |
DMol3¶
parser | DMol3 |
---|---|
format homepage | http://dmol3.web.psi.ch/ |
plugin name | parsers/dmol |
package | electronicparsers.dmol3 |
parser class | electronicparsers.dmol3.parser.Dmol3Parser |
parser code | https://github.com/nomad-coe/electronic-parsers/tree/develop/electronicparsers/dmol3 |
Elk¶
parser | Elk |
---|---|
format homepage | http://elk.sourceforge.net/ |
plugin name | parsers/elk |
package | electronicparsers.elk |
parser class | electronicparsers.elk.parser.ElkParser |
parser code | https://github.com/nomad-coe/electronic-parsers/tree/develop/electronicparsers/elk |
exciting¶
parser | exciting |
---|---|
format homepage | http://exciting-code.org/ |
plugin name | parsers/exciting |
package | electronicparsers.exciting |
parser class | electronicparsers.exciting.parser.ExcitingParser |
parser code | https://github.com/nomad-coe/electronic-parsers/tree/develop/electronicparsers/exciting |
Input Filename | Description |
---|---|
INFO.OUT |
mainfile |
BAND-QP.OUT |
|
BANDLINES.OUT |
|
DIELTENS0*.OUT |
|
DIELTENS0_NOSYM*.OUT |
|
EIGVAL.OUT |
|
EPSILON_*FXC*_OC*.OUT |
|
EPSILON_*NLF_FXC*_OC*.OUT |
|
EPSILON_BSE*_SCR*_OC*.OUT |
|
EVALQP.DAT or EVALQP.TXT |
|
EXCITON_BSE*_SCR*_OC*.OUT |
|
FERMISURF.bxsf |
|
GQPOINTS*.OUT |
|
GW_INFO.OUT |
|
INFO_VOL |
|
LOSS_*FXC*_OC*.OUT |
|
LOSS_*NLF_*FXC*_OC*.OUT |
|
QPOINTS.OUT |
|
SIGMA_*FXC*_OC*.OUT |
|
SIGMA_*NLF_FXC*_OC*.OUT |
|
SIGMA_BSE*_SCR*_OC*.OUT |
|
TDOS-QP.OUT |
time dependent DOS |
bandstructure-qp.dat |
|
bandstructure.xml |
(vertexLabGWFile) |
bandstructure.xml |
|
dos.xml |
|
input-gw.xml |
|
input.xml |
(GSFile) |
input.xml |
(XSFile) |
str.out |
FHI-aims¶
parser | FHI-aims |
---|---|
format homepage | https://aimsclub.fhi-berlin.mpg.de/ |
plugin name | parsers/fhi-aims |
package | electronicparsers.fhiaims |
parser class | electronicparsers.fhiaims.parser.FHIAimsParser |
parser code | https://github.com/nomad-coe/electronic-parsers/tree/develop/electronicparsers/fhiaims |
Input Filename | Description |
---|---|
<text_file> |
Mainfile, plain text file w/arbitrary name, e.g., <output,control, aims,...>.out |
control.in |
Runtime information |
geometry.in |
Material's atomic-structure information, |
AUX FILES | Description |
<atoml_label>_l_proj_dos.out |
Angular-momentum-resolved DOS @ Fermi Energy |
<atoml_label>_l_proj_dos_raw.out |
Angular-momentum-resolved DOS @ vacuum |
KS_DOS_total.dat |
Kohn-Sham total DOS @ Fermi Energy |
KS_DOS_total_raw.dat |
Kohn-Sham total DOS @ vacuum |
Mulliken.out WARNING--> |
Mulliken charge analysis on all atoms. WARNING not yet read by NOMAD's parser |
atom_proj_dos_<atom_name><index>_raw.dat |
Atom-projected DOS @ vacuum |
atom_projected_dos_<atom_name><index>.dat |
Atom-projected DOS @ Fermi Energy |
band<spin><segment>.out |
bandstructure file |
GW_band<spin><segment> |
GW bandstructure file |
FLEUR¶
parser | FLEUR |
---|---|
format homepage | https://www.flapw.de/ |
plugin name | parsers/fleur |
package | electronicparsers.fleur |
parser class | electronicparsers.fleur.parser.FleurParser |
parser code | https://github.com/nomad-coe/electronic-parsers/tree/develop/electronicparsers/fleur |
FPLO¶
parser | FPLO |
---|---|
format homepage | https://www.fplo.de/ |
plugin name | parsers/fplo |
package | electronicparsers.fplo |
parser class | electronicparsers.fplo.parser.FploParser |
parser code | https://github.com/nomad-coe/electronic-parsers/tree/develop/electronicparsers/fplo |
GAMESS¶
parser | GAMESS |
---|---|
format homepage | https://www.msg.chem.iastate.edu/ |
plugin name | parsers/gamess |
package | electronicparsers.gamess |
parser class | electronicparsers.gamess.parser.GamessParser |
parser code | https://github.com/nomad-coe/electronic-parsers/tree/develop/electronicparsers/gamess |
Gaussian¶
parser | Gaussian |
---|---|
format homepage | http://gaussian.com |
plugin name | parsers/gaussian |
package | electronicparsers.gaussian |
parser class | electronicparsers.gaussian.parser.GaussianParser |
parser code | https://github.com/nomad-coe/electronic-parsers/tree/develop/electronicparsers/gaussian |
GPAW¶
parser | GPAW |
---|---|
format homepage | https://wiki.fysik.dtu.dk/gpaw/ |
plugin name | parsers/gpaw |
package | electronicparsers.gpaw |
parser class | electronicparsers.gpaw.parser.GPAWParser |
parser code | https://github.com/nomad-coe/electronic-parsers/tree/develop/electronicparsers/gpaw |
Molcas¶
parser | Molcas |
---|---|
format homepage | http://molcas.org/ |
plugin name | parsers/molcas |
package | electronicparsers.molcas |
parser class | electronicparsers.molcas.parser.MolcasParser |
parser code | https://github.com/nomad-coe/electronic-parsers/tree/develop/electronicparsers/molcas |
MOPAC¶
parser | MOPAC |
---|---|
format homepage | http://openmopac.net/ |
plugin name | parsers/mopac |
package | electronicparsers.mopac |
parser class | electronicparsers.mopac.parser.MopacParser |
parser code | https://github.com/nomad-coe/electronic-parsers/tree/develop/electronicparsers/mopac |
NWChem¶
parser | NWChem |
---|---|
format homepage | https://nwchemgit.github.io/ |
plugin name | parsers/nwchem |
package | electronicparsers.nwchem |
parser class | electronicparsers.nwchem.parser.NWChemParser |
parser code | https://github.com/nomad-coe/electronic-parsers/tree/develop/electronicparsers/nwchem |
Octopus¶
parser | Octopus |
---|---|
format homepage | https://octopus-code.org/ |
plugin name | parsers/octopus |
package | electronicparsers.octopus |
parser class | electronicparsers.octopus.parser.OctopusParser |
parser code | https://github.com/nomad-coe/electronic-parsers/tree/develop/electronicparsers/octopus |
Input Filename | Description |
---|---|
<text_file> |
Mainfile: a plain text file w/arbitrary name |
exec/ |
Subdir for runtime information |
exec/parser.log |
Input variables (user-defined & default values) |
inp |
input file |
parse.log |
Warining : probably obsolete |
restart/ |
Data to restart a calculation, e.g., restart/gs/ is for ground-state |
static/ |
Subdir to report static part of a calculation |
static/eigenvalues |
|
static/info |
General info on static part |
ONETEP¶
parser | ONETEP |
---|---|
format homepage | https://www.onetep.org/ |
plugin name | parsers/onetep |
package | electronicparsers.onetep |
parser class | electronicparsers.onetep.parser.OnetepParser |
parser code | https://github.com/nomad-coe/electronic-parsers/tree/develop/electronicparsers/onetep |
OpenMX¶
parser | OpenMX |
---|---|
format homepage | http://www.openmx-square.org/ |
plugin name | parsers/openmx |
package | electronicparsers.openmx |
parser class | electronicparsers.openmx.parser.OpenmxParser |
parser code | https://github.com/nomad-coe/electronic-parsers/tree/develop/electronicparsers/openmx |
Input Filename | Description |
---|---|
<systemname>.out |
Mainfile in OpenMX specific plain-text |
ORCA¶
parser | ORCA |
---|---|
format homepage | https://www.faccts.de/orca/ |
plugin name | parsers/orca |
package | electronicparsers.orca |
parser class | electronicparsers.orca.parser.OrcaParser |
parser code | https://github.com/nomad-coe/electronic-parsers/tree/develop/electronicparsers/orca |
Psi4¶
parser | Psi4 |
---|---|
format homepage | https://psicode.org/ |
plugin name | parsers/psi4 |
package | electronicparsers.psi4 |
parser class | electronicparsers.psi4.parser.Psi4Parser |
parser code | https://github.com/nomad-coe/electronic-parsers/tree/develop/electronicparsers/psi4 |
Input Filename | Description |
---|---|
*.out |
Mainfile: a plain text file w/ user-defined name |
*.dat |
plain text input file |
Qball¶
parser | Qball |
---|---|
format homepage | https://github.com/LLNL/qball |
plugin name | parsers/qball |
package | electronicparsers.qball |
parser class | electronicparsers.qball.parser.QBallParser |
parser code | https://github.com/nomad-coe/electronic-parsers/tree/develop/electronicparsers/qball |
Input Filename | Description |
---|---|
*.out |
Mainfile: a plain text file w/ user-defined name |
Qbox¶
parser | Qbox |
---|---|
format homepage | http://qboxcode.org/ |
plugin name | parsers/qbox |
package | electronicparsers.qbox |
parser class | electronicparsers.qbox.parser.QboxParser |
parser code | https://github.com/nomad-coe/electronic-parsers/tree/develop/electronicparsers/qbox |
QuantumESPRESSO¶
parser | QuantumESPRESSO |
---|---|
format homepage | http://www.quantum-espresso.org/ |
plugin name | parsers/quantumespresso |
package | electronicparsers.quantumespresso |
parser class | electronicparsers.quantumespresso.parser.QuantumEspressoParser |
parser code | https://github.com/nomad-coe/electronic-parsers/tree/develop/electronicparsers/quantumespresso |
Filename | Description |
---|---|
<text_file> |
Mainfile: a plain text file w/arbitrary name. \ |
One of the top lines must contain 'Program PWSCF.*starts ', \ |
|
where '.* ' means an arbitrary number '* ' of arbitrary \ |
|
characters '. ' |
" |
SIESTA¶
parser | SIESTA |
---|---|
format homepage | https://siesta-project.org/siesta |
plugin name | parsers/siesta |
package | electronicparsers.siesta |
parser class | electronicparsers.siesta.parser.SiestaParser |
parser code | https://github.com/nomad-coe/electronic-parsers/tree/develop/electronicparsers/siesta |
TURBOMOLE¶
parser | TURBOMOLE |
---|---|
format homepage | https://www.turbomole.org/ |
plugin name | parsers/turbomole |
package | electronicparsers.turbomole |
parser class | electronicparsers.turbomole.parser.TurbomoleParser |
parser code | https://github.com/nomad-coe/electronic-parsers/tree/develop/electronicparsers/turbomole |
VASP¶
parser | VASP |
---|---|
format homepage | https://www.vasp.at/ |
plugin name | parsers/vasp |
package | electronicparsers.vasp |
parser class | electronicparsers.vasp.parser.VASPParser |
parser code | https://github.com/nomad-coe/electronic-parsers/tree/develop/electronicparsers/vasp |
Input Filename | Description |
---|---|
vasprun.xml |
Mainfile in plain-text (structured) XML format |
OUTCAR |
plain-text (semi-structured) file, VAPS's detailed output. Read by NOMAD only as fallback to parse outcar data |
WIEN2k¶
parser | WIEN2k |
---|---|
format homepage | http://www.wien2k.at/ |
plugin name | parsers/wien2k |
package | electronicparsers.wien2k |
parser class | electronicparsers.wien2k.parser.Wien2kParser |
parser code | https://github.com/nomad-coe/electronic-parsers/tree/develop/electronicparsers/wien2k |
YAMBO¶
parser | YAMBO |
---|---|
format homepage | https://www.yambo-code.org/ |
plugin name | parsers/yambo |
package | electronicparsers.yambo |
parser class | electronicparsers.yambo.parser.YamboParser |
parser code | https://github.com/nomad-coe/electronic-parsers/tree/develop/electronicparsers/yambo |
Input Filename | Description |
---|---|
r-* |
Mainfile: a plain text file w/ user-defined name |
o-* |
plain text auxiliary output files w/ user-defined filenames |
*.in |
plain text input file w/ user-defined name |
n.* |
netcdf file with user-defined name |
ABACUS¶
parser | ABACUS |
---|---|
format homepage | http://abacus.ustc.edu.cn/ |
plugin name | parsers/abacus |
package | electronicparsers.abacus |
parser class | electronicparsers.abacus.parser.ABACUSParser |
parser code | https://github.com/nomad-coe/electronic-parsers/tree/develop/electronicparsers/abacus |
Input Filename | Description |
---|---|
<text_file> |
Mainfile, plain text file w/arbitrary name, e.g., running_<scf, nscf, relax, ...md>.log |
INPUT |
Runtime information |
AUX FILES | Description |
STRU |
Material's atomic-structure information |
KPT |
K-points information |
<text_file> |
pseudopotental files |
<text_file> |
optimized atomic basis sets |
TDOS |
Kohn-Sham total DOS |
PDOS |
Projected DOS |
BANDS_<nspin>.dat |
bandstructure file |
Amber¶
parser | Amber |
---|---|
format homepage | http://ambermd.org/ |
plugin name | parsers/amber |
package | atomisticparsers.amber |
parser class | atomisticparsers.amber.parser.AmberParser |
parser code | https://github.com/nomad-coe/atomistic-parsers/tree/develop/atomisticparsers/amber |
ASAP¶
parser | ASAP |
---|---|
format homepage | https://wiki.fysik.dtu.dk/asap |
plugin name | parsers/asap |
package | atomisticparsers.asap |
parser class | atomisticparsers.asap.parser.AsapParser |
parser code | https://github.com/nomad-coe/atomistic-parsers/tree/develop/atomisticparsers/asap |
BOPfox¶
parser | BOPfox |
---|---|
format homepage | http://bopfox.de/ |
plugin name | parsers/bopfox |
package | atomisticparsers.bopfox |
parser class | atomisticparsers.bopfox.parser.BOPfoxParser |
parser code | https://github.com/nomad-coe/atomistic-parsers/tree/develop/atomisticparsers/bobfox |
DFTB+¶
parser | DFTB+ |
---|---|
format homepage | http://www.dftbplus.org/ |
plugin name | parsers/dftbplus |
package | atomisticparsers.dftbplus |
parser class | atomisticparsers.dftbplus.parser.DFTBPlusParser |
parser code | https://github.com/nomad-coe/atomistic-parsers/tree/develop/atomisticparsers/dftplus |
DL_POLY¶
parser | DL_POLY |
---|---|
format homepage | https://www.scd.stfc.ac.uk/Pages/DL_POLY.aspx |
plugin name | parsers/dl-poly |
package | atomisticparsers.dlpoly |
parser class | atomisticparsers.dlpoly.parser.DLPolyParser |
parser code | https://github.com/nomad-coe/atomistic-parsers/tree/develop/atomisticparsers/dlpoly |
GROMACS¶
parser | GROMACS |
---|---|
format homepage | http://www.gromacs.org/ |
plugin name | parsers/gromacs |
package | atomisticparsers.gromacs |
parser class | atomisticparsers.gromacs.parser.GromacsParser |
parser code | https://github.com/nomad-coe/atomistic-parsers/tree/develop/atomisticparsers/gromacs |
GROMOS¶
parser | GROMOS |
---|---|
format homepage | http://www.gromos.net/ |
plugin name | parsers/gromos |
package | atomisticparsers.gromos |
parser class | atomisticparsers.gromos.parser.GromosParser |
parser code | https://github.com/nomad-coe/atomistic-parsers/tree/develop/atomisticparsers/gromos |
GULP¶
parser | GULP |
---|---|
format homepage | http://gulp.curtin.edu.au/gulp/ |
plugin name | parsers/gulp |
package | atomisticparsers.gulp |
parser class | atomisticparsers.gulp.parser.GulpParser |
parser code | https://github.com/nomad-coe/atomistic-parsers/tree/develop/atomisticparsers/gulp |
LAMMPS¶
parser | LAMMPS |
---|---|
format homepage | https://lammps.sandia.gov/ |
plugin name | parsers/lammps |
package | atomisticparsers.lammps |
parser class | atomisticparsers.lammps.parser.LammpsParser |
parser code | https://github.com/nomad-coe/atomistic-parsers/tree/develop/atomisticparsers/lammps |
libAtoms¶
parser | libAtoms |
---|---|
format homepage | http://libatoms.github.io/ |
plugin name | parsers/lib-atoms |
package | atomisticparsers.libatoms |
parser class | atomisticparsers.libatoms.parser.LibAtomsParser |
parser code | https://github.com/nomad-coe/atomistic-parsers/tree/develop/atomisticparsers/libatoms |
NAMD¶
parser | NAMD |
---|---|
format homepage | http://www.ks.uiuc.edu/Research/namd/ |
plugin name | parsers/namd |
package | atomisticparsers.namd |
parser class | atomisticparsers.namd.parser.NAMDParser |
parser code | https://github.com/nomad-coe/atomistic-parsers/tree/develop/atomisticparsers/namd |
Tinker¶
parser | Tinker |
---|---|
format homepage | https://dasher.wustl.edu/tinker/ |
plugin name | parsers/tinker |
package | atomisticparsers.tinker |
parser class | atomisticparsers.tinker.parser.TinkerParser |
parser code | https://github.com/nomad-coe/atomistic-parsers/tree/develop/atomisticparsers/tinker |
xTB¶
parser | xTB |
---|---|
format homepage | https://www.chemie.uni-bonn.de/pctc/mulliken-center/software/xtb/ |
plugin name | parsers/xtb |
package | atomisticparsers.xtb |
parser class | atomisticparsers.xtb.parser.XTBParser |
parser code | https://github.com/nomad-coe/atomistic-parsers/tree/develop/atomisticparsers/xtb |
Input Filename | Description |
---|---|
*.out |
Mainfile: a plain text file w/ user-defined name |
*.coord |
plain text; structure file |
*.xyz |
plain text, structure file |
*xtbopt.log |
plain text, trajectory file of geometry optimization |
*xtb.trj |
plain text, trajectory of molecular dynamics |
*xtbtopo.mol |
plain text, topology file |
*xtbrestart |
binary file, restart file |
charges |
plain text, output charges |
Wannier90¶
parser | Wannier90 |
---|---|
format homepage | http://www.wannier.org/ |
plugin name | parsers/wannier90 |
package | electronicparsers.wannier90 |
parser class | electronicparsers.wannier90.parser.Wannier90Parser |
parser code | https://github.com/nomad-coe/electronic-parsers/tree/develop/electronicparsers/wannier90 |
Input Filename | Description |
---|---|
*.wout |
Mainfile: output text file w/ arbitrary name |
*.win |
input text file |
*band.dat |
band structure output file |
*dos.dat |
dos output file |
*hr.dat |
hopping matrices (written if write_hr *.win is true) |
w2dynamics¶
parser | w2dynamics |
---|---|
format homepage | https://github.com/w2dynamics/w2dynamics |
plugin name | parsers/w2dynamics |
package | electronicparsers.w2dynamics |
parser class | electronicparsers.w2dynamics.parser.W2DynamicsParser |
parser code | https://github.com/nomad-coe/electronic-parsers/tree/develop/electronicparsers/w2dynamics |
Input Filename | Description |
---|---|
*.hdf5 |
Mainfile: hdf5 file containing all i/o parameters w/ arbitrary name |
*.in |
input text file containing [general], [atoms], and [QMC] input parameters |
epsk |
plain text, discrete bath levels |
Vk |
plain text, hybridizations |
w2d.log |
output log error file |
soliddmft¶
parser | soliddmft |
---|---|
format homepage | https://github.com/TRIQS/solid_dmft |
plugin name | parsers/solid_dmft |
package | electronicparsers.soliddmft |
parser class | electronicparsers.soliddmft.parser.SolidDMFTParser |
parser code | https://github.com/nomad-coe/electronic-parsers/tree/develop/electronicparsers/soliddmft |
Input Filename | Description |
---|---|
*.h5 |
Mainfile: h5 file containing all i/o parameters w/ arbitrary name |
OCEAN¶
parser | OCEAN |
---|---|
format homepage | https://feff.phys.washington.edu/OCEAN/index.html |
plugin name | parsers/ocean |
package | electronicparsers.ocean |
parser class | electronicparsers.ocean.parser.OceanParser |
parser code | https://github.com/nomad-coe/electronic-parsers/tree/develop/electronicparsers/ocean |
Input Filename | Description |
---|---|
* |
Mainfile: text output file (in JSON format) |
*.in |
input file with all parameters |
absspct* |
output data file with the Absorption Spectra |
abslanc* |
output data file with (Lanzcos algorithm) Absorption spectra |
xesspct* |
output data file with the Emission Spectra |
rxsspct* |
output data file with the RIXS |
photon* |
electron-photon operator |
Workflow managers¶
AFLOW¶
parser | AFLOW |
---|---|
format homepage | http://www.aflowlib.org/ |
plugin name | parsers/aflow |
package | workflowparsers.aflow |
parser class | workflowparsers.aflow.parser.AFLOWParser |
parser code | https://github.com/nomad-coe/workflow-parsers/tree/master/workflowparsers/aflow |
Input Filename | Description |
---|---|
aflowlib.json |
Mainfile: a json file containing the aflow output |
aflow.ael.out |
plain text, elastic outputs |
aflow.agl.out |
plain text, Debye model output |
ASR¶
parser | ASR |
---|---|
format homepage | https://asr.readthedocs.io/en/latest/index.html |
plugin name | parsers/asr |
package | workflowparsers.asr |
parser class | workflowparsers.asr.parser.ASRParser |
parser code | https://github.com/nomad-coe/workflow-parsers/tree/master/workflowparsers/asr |
Input Filename | Description |
---|---|
archive*.json |
Mainfile: a json file w/ user-defined name |
ElaStic¶
parser | ElaStic |
---|---|
format homepage | http://exciting.wikidot.com/elastic |
plugin name | parsers/elastic |
package | workflowparsers.elastic |
parser class | workflowparsers.elastic.parser.ElasticParser |
parser code | https://github.com/nomad-coe/workflow-parsers/tree/master/workflowparsers/elastic |
FHI-vibes¶
parser | FHI-vibes |
---|---|
format homepage | https://vibes.fhi-berlin.mpg.de/ |
plugin name | parsers/fhi-vibes |
package | workflowparsers.fhivibes |
parser class | workflowparsers.fhivibes.parser.FHIVibesParser |
parser code | https://github.com/nomad-coe/workflow-parsers/tree/master/workflowparsers/fhivibes |
Input Filename | Description |
---|---|
<hdf_file> |
Mainfile, binary hdf file w/ ext .nc` |
LOBSTER¶
parser | LOBSTER |
---|---|
format homepage | http://schmeling.ac.rwth-aachen.de/cohp/ |
plugin name | parsers/lobster |
package | workflowparsers.lobster |
parser class | workflowparsers.lobster.parser.LobsterParser |
parser code | https://github.com/nomad-coe/workflow-parsers/tree/master/workflowparsers/lobster |
Input Filename | Description |
---|---|
lobsterout |
Mainfile in LOBSTER specific plain-text |
Atomate¶
parser | Atomate |
---|---|
format homepage | https://www.atomate.org/ |
plugin name | parsers/atomate |
package | workflowparsers.atomate |
parser class | workflowparsers.atomate.parser.AtomateParser |
parser code | https://github.com/nomad-coe/workflow-parsers/tree/master/workflowparsers/automate |
Input Filename | Description |
---|---|
*materials.json |
Mainfile: a json file containing system info |
*.json |
json files containing workflow results |
phonopy¶
parser | phonopy |
---|---|
format homepage | https://phonopy.github.io/phonopy/ |
plugin name | parsers/phonopy |
package | workflowparsers.phonopy |
parser class | workflowparsers.phonopy.parser.PhonopyParser |
parser code | https://github.com/nomad-coe/workflow-parsers/tree/master/workflowparsers/phonopy |
QuantumEspressPhonon¶
parser | QuantumEspressPhonon |
---|---|
format homepage | https://www.quantum-espresso.org |
plugin name | parsers/quantumespressophonon |
package | workflowparsers.quantum_espresso_phonon |
parser class | workflowparsers.quantum_espresso_phonon.parser.QuantumEspressoPhononParser |
parser code | https://github.com/nomad-coe/workflow-parsers/tree/master/workflowparsers/quantum_espresso_phonon |
QuantumEspressoEPW¶
parser | QuantumEspressoEPW |
---|---|
format homepage | https://www.quantum-espresso.org |
plugin name | parsers/quantumespressoepw |
package | workflowparsers.quantum_espresso_epw |
parser class | workflowparsers.quantum_espresso_epw.parser.QuantumEspressoEPWParser |
parser code | https://github.com/nomad-coe/workflow-parsers/tree/master/workflowparsers/quantum_espresso_epw |
QuantumESPRESSOXSpectra¶
parser | QuantumESPRESSOXSpectra |
---|---|
format homepage | https://www.quantum-espresso.org/Doc/INPUT_XSpectra.txt |
plugin name | parsers/quantumespressoxspectra |
package | workflowparsers.quantum_espresso_xspectra |
parser class | workflowparsers.quantum_espresso_xspectra.parser.QuantumEspressoXSpectraParser |
parser code | https://github.com/nomad-coe/workflow-parsers/tree/master/workflowparsers/quantum_espresso_xpectra |
Input Filename | Description |
---|---|
*.out |
Mainfile: text output file |
*.dat |
output data file with the Absorption Spectra |
Database managers¶
EELSDB¶
parser | EELSDB |
---|---|
format homepage | https://eelsdb.eu/ |
plugin name | parsers/eels |
package | eelsdbparser |
parser class | eelsdbparser.eelsdb_parser.EELSDBParser |
parser code | https://github.com/nomad-coe/nomad-parser-eelsdb |
OpenKIM¶
parser | OpenKIM |
---|---|
format homepage | https://openkim.org/ |
plugin name | parsers/openkim |
package | databaseparsers.openkim |
parser class | databaseparsers.openkim.parser.OpenKIMParser |
parser code | https://github.com/nomad-coe/electronic-parsers/tree/develop/databaseparsers/openkim |
Standardized file formats¶
NeXus¶
parser | NeXus |
---|---|
format homepage | https://www.nexusformat.org/ |
plugin name | parsers/nexus |
package | nomad.parsing.nexus |
parser class | nomad.parsing.nexus.NexusParser |
parser code | https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/tree/develop/nomad/parsing/nexus |
Input Filename | Description |
---|---|
*.nxs |
The nexus file |
ELNs¶
eLabFTW¶
parser | eLabFTW |
---|---|
format homepage | https://www.elabftw.net/ |
plugin name | parsers/elabftw |
package | nomad.parsing.elabftw |
parser class | nomad.parsing.elabftw.ELabFTWParser |
parser code | https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/tree/develop/nomad/parsing/elabftw |
Input Filename | Description |
---|---|
*.ro-crate-metadata.json |
Mainfile as part of the .eln eLabFTW export |
* |
Files in .eln eLabFTW export that are potentially references by the mainfile |