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Supported parsers

This is a list of all available parsers and supported file formats:

Amber, ASAP, ASE, BOPfox, DFTB+, DL_POLY, GROMACS, GROMOS, GULP, H5MD, LAMMPS, libAtoms, NAMD, Tinker, xTB, OpenKIM, AFLOW, ASR, Atomate, ElaStic, FHI-vibes, LOBSTER, phonopy, QuantumEspressoEPW, QuantumEspressPhonon, QuantumESPRESSOXSpectra, ABACUS, ABINIT, AMS, QuantumATK, BigDFT, CASTEP, CHARMM, CP2K, CPMD, CRYSTAL, DMol3, eDMFT, Elk, exciting, FHI-aims, FLEUR, FPLO, GAMESS, Gaussian, GPAW, magres, Molcas, MOPAC, NWChem, OCEAN, Octopus, ONETEP, OpenMX, ORCA, Psi4, Qball, Qbox, QuantumESPRESSO, SIESTA, solid_dmft, TBStudio, TURBOMOLE, VASP, w2dynamics, Wannier90, WIEN2k, YAMBO

Atomistic codes

Amber

NOMAD parser for AMBER.

ASAP

NOMAD parser for ASAP.

ASE

NOMAD parser for ASE.

BOPfox

NOMAD parser for BOPFOX.

DFTB+

NOMAD parser for DFTBPLUS.

DL_POLY

NOMAD parser for DLPOLY.

GROMACS

NOMAD parser for GROMACS.

GROMOS

NOMAD parser for GROMOS.

GULP

NOMAD parser for GULP.

H5MD

NOMAD parser for H5MD.

LAMMPS

NOMAD parser for LAMMPS.

libAtoms

NOMAD parser for LIBATOMS.

NAMD

NOMAD parser for NAMD.

Tinker

NOMAD parser for TINKER.

xTB

NOMAD parser for 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

ABACUS

NOMAD parser for 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

ABINIT

NOMAD parser for 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

NOMAD parser for AMS.

QuantumATK

NOMAD parser for 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

NOMAD parser for BIGDFT.

CASTEP

NOMAD parser for CASTEP.

CHARMM

NOMAD parser for CHARMM.

CP2K

NOMAD parser for 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

NOMAD parser for CPMD.

CRYSTAL

NOMAD parser for 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

NOMAD parser for DMOL3.

eDMFT

NOMAD parser for 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

Elk

NOMAD parser for ELK.

exciting

NOMAD parser for 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

NOMAD parser for 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

NOMAD parser for FLEUR.

FPLO

NOMAD parser for FPLO.

GAMESS

NOMAD parser for GAMESS.

Gaussian

NOMAD parser for GAUSSIAN.

GPAW

NOMAD parser for GPAW.

magres

NOMAD parser for MAGRES.

Molcas

NOMAD parser for MOLCAS.

MOPAC

NOMAD parser for MOPAC.

NWChem

NOMAD parser for NWCHEM.

OCEAN

NOMAD parser for 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

Octopus

NOMAD parser for 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

NOMAD parser for ONETEP.

OpenMX

NOMAD parser for OPENMX.

Input Filename Description
<systemname>.out Mainfile in OpenMX specific plain-text

ORCA

NOMAD parser for ORCA.

Psi4

NOMAD parser for PSI4.

Input Filename Description
*.out Mainfile: a plain text file w/ user-defined name
*.dat plain text input file

Qball

NOMAD parser for QBALL.

Input Filename Description
*.out Mainfile: a plain text file w/ user-defined name

Qbox

NOMAD parser for QBOX.

QuantumESPRESSO

NOMAD parser for 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

NOMAD parser for SIESTA.

solid_dmft

NOMAD parser for SOLIDDMFT.

Input Filename Description
*.h5 Mainfile: h5 file containing all i/o parameters w/ arbitrary name

TBStudio

NOMAD parser for TBSTUDIO.

Input Filename Description
*.tbm Mainfile: output binary file

TURBOMOLE

NOMAD parser for TURBOMOLE.

VASP

NOMAD parser for 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

w2dynamics

NOMAD parser for 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

Wannier90

NOMAD parser for 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)

WIEN2k

NOMAD parser for WIEN2K.

YAMBO

NOMAD parser for 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

Database managers

OpenKIM

NOMAD parser for OPENKIM.

Workflow managers

AFLOW

NOMAD parser for 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

NOMAD parser for ASR.

Input Filename Description
archive*.json Mainfile: a json file w/ user-defined name

Atomate

NOMAD parser for ATOMATE.

Input Filename Description
*materials.json Mainfile: a json file containing system info
*.json json files containing workflow results

ElaStic

NOMAD parser for ELASTIC.

FHI-vibes

NOMAD parser for FHIVIBES.

Input Filename Description
<hdf_file> Mainfile, binary hdf file w/ ext .nc`

LOBSTER

NOMAD parser for LOBSTER.

Input Filename Description
lobsterout Mainfile in LOBSTER specific plain-text

phonopy

NOMAD parser for PHONOPY.

QuantumEspressoEPW

NOMAD parser for QUANTUM_ESPRESSO_EPW.

QuantumEspressPhonon

NOMAD parser for QUANTUM_ESPRESSO_PHONON.

QuantumESPRESSOXSpectra

NOMAD parser for QUANTUM_ESPRESSO_XSPECTRA.

Input Filename Description
*.out Mainfile: text output file
*.dat output data file with the Absorption Spectra