Supported parsers¶

Note

You might also want to read:

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¶

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

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

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

solid_dmft¶

parser	solid_dmft
format homepage	https://github.com/TRIQS/solid_dmft
plugin name	parsers/soliddmft
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

eDMFT¶

parser	eDMFT
format homepage	http://hauleweb.rutgers.edu/tutorials/
plugin name	parsers/edmft
package	electronicparsers.edmft
parser class	electronicparsers.edmft.parser.EDMFTParser
parser code	https://github.com/nomad-coe/electronic-parsers/tree/develop/electronicparsers/edmft

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¶

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

Chemotion¶

parser	Chemotion
format homepage	https://chemotion.net/
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