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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, solid_dmft, OCEAN, eDMFT, NeXus, eLabFTW, Chemotion

Atomistic codes


parser ABINIT
format homepage
plugin name parsers/abinit
package electronicparsers.abinit
parser class electronicparsers.abinit.parser.AbinitParser
parser code
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)


parser AMS
format homepage
plugin name parsers/ams
package electronicparsers.ams
parser class electronicparsers.ams.parser.AMSParser
parser code


parser QuantumATK
format homepage
plugin name parsers/atk
package electronicparsers.atk
parser class electronicparsers.atk.parser.ATKParser
parser code
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


parser BigDFT
format homepage
plugin name parsers/bigdft
package electronicparsers.bigdft
parser class electronicparsers.bigdft.parser.BigDFTParser
parser code


parser CASTEP
format homepage
plugin name parsers/castep
package electronicparsers.castep
parser class electronicparsers.castep.parser.CastepParser
parser code


parser CHARMM
format homepage
plugin name parsers/charmm
package electronicparsers.charmm
parser class electronicparsers.charmm.parser.CharmmParser
parser code


parser CP2K
format homepage
plugin name parsers/cp2k
package electronicparsers.cp2k
parser class electronicparsers.cp2k.parser.CP2KParser
parser code
Input Filename Description
*.out Mainfile: output text file w/ arbitrary name
*.in or *.restart input text file; defined in the first lines of *.out
*.pdos (projected) dos output file
*.xyz trajectories output file
*.ener MD energies output file


parser CPMD
format homepage
plugin name parsers/cpmd
package electronicparsers.cpmd
parser class electronicparsers.cpmd.parser.CPMDParser
parser code


parser CRYSTAL
format homepage
plugin name parsers/crystal
package electronicparsers.crystal
parser class electronicparsers.crystal.parser.CrystalParser
parser code
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


parser DMol3
format homepage
plugin name parsers/dmol
package electronicparsers.dmol3
parser class electronicparsers.dmol3.parser.Dmol3Parser
parser code


parser Elk
format homepage
plugin name parsers/elk
package electronicparsers.elk
parser class electronicparsers.elk.parser.ElkParser
parser code


parser exciting
format homepage
plugin name parsers/exciting
package electronicparsers.exciting
parser class electronicparsers.exciting.parser.ExcitingParser
parser code
Input Filename Description
INFO.OUT mainfile
TDOS-QP.OUT time dependent DOS
bandstructure.xml (vertexLabGWFile)
input.xml (GSFile)
input.xml (XSFile)


parser FHI-aims
format homepage
plugin name parsers/fhi-aims
package electronicparsers.fhiaims
parser class electronicparsers.fhiaims.parser.FHIAimsParser
parser code
Input Filename Description
<text_file> Mainfile, plain text file w/arbitrary name, e.g., <output,control, aims,...>.out Runtime information 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


parser FLEUR
format homepage
plugin name parsers/fleur
package electronicparsers.fleur
parser class electronicparsers.fleur.parser.FleurParser
parser code


parser FPLO
format homepage
plugin name parsers/fplo
package electronicparsers.fplo
parser class electronicparsers.fplo.parser.FploParser
parser code


parser GAMESS
format homepage
plugin name parsers/gamess
package electronicparsers.gamess
parser class electronicparsers.gamess.parser.GamessParser
parser code


parser Gaussian
format homepage
plugin name parsers/gaussian
package electronicparsers.gaussian
parser class electronicparsers.gaussian.parser.GaussianParser
parser code


parser GPAW
format homepage
plugin name parsers/gpaw
package electronicparsers.gpaw
parser class electronicparsers.gpaw.parser.GPAWParser
parser code


parser Molcas
format homepage
plugin name parsers/molcas
package electronicparsers.molcas
parser class electronicparsers.molcas.parser.MolcasParser
parser code


parser MOPAC
format homepage
plugin name parsers/mopac
package electronicparsers.mopac
parser class electronicparsers.mopac.parser.MopacParser
parser code


parser NWChem
format homepage
plugin name parsers/nwchem
package electronicparsers.nwchem
parser class electronicparsers.nwchem.parser.NWChemParser
parser code


parser Octopus
format homepage
plugin name parsers/octopus
package electronicparsers.octopus
parser class electronicparsers.octopus.parser.OctopusParser
parser code
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/info General info on static part


parser ONETEP
format homepage
plugin name parsers/onetep
package electronicparsers.onetep
parser class electronicparsers.onetep.parser.OnetepParser
parser code


parser OpenMX
format homepage
plugin name parsers/openmx
package electronicparsers.openmx
parser class electronicparsers.openmx.parser.OpenmxParser
parser code
Input Filename Description
<systemname>.out Mainfile in OpenMX specific plain-text


parser ORCA
format homepage
plugin name parsers/orca
package electronicparsers.orca
parser class electronicparsers.orca.parser.OrcaParser
parser code


parser Psi4
format homepage
plugin name parsers/psi4
package electronicparsers.psi4
parser class electronicparsers.psi4.parser.Psi4Parser
parser code
Input Filename Description
*.out Mainfile: a plain text file w/ user-defined name
*.dat plain text input file


parser Qball
format homepage
plugin name parsers/qball
package electronicparsers.qball
parser class electronicparsers.qball.parser.QBallParser
parser code
Input Filename Description
*.out Mainfile: a plain text file w/ user-defined name


parser Qbox
format homepage
plugin name parsers/qbox
package electronicparsers.qbox
parser class electronicparsers.qbox.parser.QboxParser
parser code


parser QuantumESPRESSO
format homepage
plugin name parsers/quantumespresso
package electronicparsers.quantumespresso
parser class electronicparsers.quantumespresso.parser.QuantumEspressoParser
parser code
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 '.' "


parser SIESTA
format homepage
plugin name parsers/siesta
package electronicparsers.siesta
parser class electronicparsers.siesta.parser.SiestaParser
parser code


format homepage
plugin name parsers/turbomole
package electronicparsers.turbomole
parser class electronicparsers.turbomole.parser.TurbomoleParser
parser code


parser VASP
format homepage
plugin name parsers/vasp
package electronicparsers.vasp
parser class electronicparsers.vasp.parser.VASPParser
parser code
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


parser WIEN2k
format homepage
plugin name parsers/wien2k
package electronicparsers.wien2k
parser class electronicparsers.wien2k.parser.Wien2kParser
parser code


parser YAMBO
format homepage
plugin name parsers/yambo
package electronicparsers.yambo
parser class electronicparsers.yambo.parser.YamboParser
parser code
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


parser ABACUS
format homepage
plugin name parsers/abacus
package electronicparsers.abacus
parser class electronicparsers.abacus.parser.ABACUSParser
parser code
Input Filename Description
<text_file> Mainfile, plain text file w/arbitrary name, e.g., running_<scf, nscf, relax,>.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


parser Amber
format homepage
plugin name parsers/amber
package atomisticparsers.amber
parser class atomisticparsers.amber.parser.AmberParser
parser code


parser ASAP
format homepage
plugin name parsers/asap
package atomisticparsers.asap
parser class atomisticparsers.asap.parser.AsapParser
parser code


parser BOPfox
format homepage
plugin name parsers/bopfox
package atomisticparsers.bopfox
parser class atomisticparsers.bopfox.parser.BOPfoxParser
parser code


parser DFTB+
format homepage
plugin name parsers/dftbplus
package atomisticparsers.dftbplus
parser class atomisticparsers.dftbplus.parser.DFTBPlusParser
parser code


parser DL_POLY
format homepage
plugin name parsers/dl-poly
package atomisticparsers.dlpoly
parser class atomisticparsers.dlpoly.parser.DLPolyParser
parser code


parser GROMACS
format homepage
plugin name parsers/gromacs
package atomisticparsers.gromacs
parser class atomisticparsers.gromacs.parser.GromacsParser
parser code


parser GROMOS
format homepage
plugin name parsers/gromos
package atomisticparsers.gromos
parser class atomisticparsers.gromos.parser.GromosParser
parser code


parser GULP
format homepage
plugin name parsers/gulp
package atomisticparsers.gulp
parser class atomisticparsers.gulp.parser.GulpParser
parser code


parser LAMMPS
format homepage
plugin name parsers/lammps
package atomisticparsers.lammps
parser class atomisticparsers.lammps.parser.LammpsParser
parser code


parser libAtoms
format homepage
plugin name parsers/lib-atoms
package atomisticparsers.libatoms
parser class atomisticparsers.libatoms.parser.LibAtomsParser
parser code


parser NAMD
format homepage
plugin name parsers/namd
package atomisticparsers.namd
parser class atomisticparsers.namd.parser.NAMDParser
parser code


parser Tinker
format homepage
plugin name parsers/tinker
package atomisticparsers.tinker
parser class atomisticparsers.tinker.parser.TinkerParser
parser code


parser xTB
format homepage
plugin name parsers/xtb
package atomisticparsers.xtb
parser class atomisticparsers.xtb.parser.XTBParser
parser code
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


parser Wannier90
format homepage
plugin name parsers/wannier90
package electronicparsers.wannier90
parser class electronicparsers.wannier90.parser.Wannier90Parser
parser code
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)


parser w2dynamics
format homepage
plugin name parsers/w2dynamics
package electronicparsers.w2dynamics
parser class electronicparsers.w2dynamics.parser.W2DynamicsParser
parser code
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


parser solid_dmft
format homepage
plugin name parsers/soliddmft
package electronicparsers.soliddmft
parser class electronicparsers.soliddmft.parser.SolidDMFTParser
parser code
Input Filename Description
*.h5 Mainfile: h5 file containing all i/o parameters w/ arbitrary name


parser OCEAN
format homepage
plugin name parsers/ocean
package electronicparsers.ocean
parser class electronicparsers.ocean.parser.OceanParser
parser code
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


parser eDMFT
format homepage
plugin name parsers/edmft
package electronicparsers.edmft
parser class electronicparsers.edmft.parser.EDMFTParser
parser code
Input Filename Description
dmft_info.out Mainfile: output full DMFT loop text file
dmft1_info.out output DMFT1 loop text file
dmft2_info.out output DMFT2 loop text file
*.indmfl input basis parameters text file
*params.dat input DMFT parameters text file
*.struct output text file with data for the structure (specific to WIEN2k)
*projectorw.dat output data file with projectors
*.dayfile output sfc charge information for DMFT2->DFT
info.iterate output sfc information; use second Ftot+T*Simp column for the free energy
*.gcJ output Greens function lattice data per DMFT loop J
imp.X/Gf.out.I.J output Greens function data for impurity X per DFT+DMFT loop I and DMFT loop J
sig.inpJ output self-energy lattice data per DMFT loop J
imp.X/Sig.out.I.J output self-energy data for impurity X data per DFT+DMFT loop I and DMFT loop J
*.dltJ output hybridization function data per DMFT loop J
imp.X/Delta.inp.I.J output hybridization function data for impurity X data DFT+DMFT loop I and DMFT loop J

Workflow managers


parser AFLOW
format homepage
plugin name parsers/aflow
package workflowparsers.aflow
parser class workflowparsers.aflow.parser.AFLOWParser
parser code
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


parser ASR
format homepage
plugin name parsers/asr
package workflowparsers.asr
parser class workflowparsers.asr.parser.ASRParser
parser code
Input Filename Description
archive*.json Mainfile: a json file w/ user-defined name


parser ElaStic
format homepage
plugin name parsers/elastic
package workflowparsers.elastic
parser class workflowparsers.elastic.parser.ElasticParser
parser code


parser FHI-vibes
format homepage
plugin name parsers/fhi-vibes
package workflowparsers.fhivibes
parser class workflowparsers.fhivibes.parser.FHIVibesParser
parser code
Input Filename Description
<hdf_file> Mainfile, binary hdf file w/ ext .nc`


parser LOBSTER
format homepage
plugin name parsers/lobster
package workflowparsers.lobster
parser class workflowparsers.lobster.parser.LobsterParser
parser code
Input Filename Description
lobsterout Mainfile in LOBSTER specific plain-text


parser Atomate
format homepage
plugin name parsers/atomate
package workflowparsers.atomate
parser class workflowparsers.atomate.parser.AtomateParser
parser code
Input Filename Description
*materials.json Mainfile: a json file containing system info
*.json json files containing workflow results


parser phonopy
format homepage
plugin name parsers/phonopy
package workflowparsers.phonopy
parser class workflowparsers.phonopy.parser.PhonopyParser
parser code


parser QuantumEspressPhonon
format homepage
plugin name parsers/quantumespressophonon
package workflowparsers.quantum_espresso_phonon
parser class workflowparsers.quantum_espresso_phonon.parser.QuantumEspressoPhononParser
parser code


parser QuantumEspressoEPW
format homepage
plugin name parsers/quantumespressoepw
package workflowparsers.quantum_espresso_epw
parser class workflowparsers.quantum_espresso_epw.parser.QuantumEspressoEPWParser
parser code


parser QuantumESPRESSOXSpectra
format homepage
plugin name parsers/quantumespressoxspectra
package workflowparsers.quantum_espresso_xspectra
parser class workflowparsers.quantum_espresso_xspectra.parser.QuantumEspressoXSpectraParser
parser code
Input Filename Description
*.out Mainfile: text output file
*.dat output data file with the Absorption Spectra

Database managers


parser EELSDB
format homepage
plugin name parsers/eels
package eelsdbparser
parser class eelsdbparser.eelsdb_parser.EELSDBParser
parser code


parser OpenKIM
format homepage
plugin name parsers/openkim
package databaseparsers.openkim
parser class databaseparsers.openkim.parser.OpenKIMParser
parser code

Standardized file formats


parser NeXus
format homepage
plugin name parsers/nexus
parser class
parser code
Input Filename Description
*.nxs The nexus file



parser eLabFTW
format homepage
plugin name parsers/elabftw
package nomad.parsing.elabftw
parser class nomad.parsing.elabftw.ELabFTWParser
parser code
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


parser Chemotion
format homepage
plugin name parsers/chemotion
package nomad.parsing.chemotion
parser class nomad.parsing.chemotion.ChemotionParser
parser code None
Input Filename Description
*.export.json Mainfile as part of the .eln chemotion export
* Files in .eln chemotion export that are references by the mainfile and description.txt