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.
- format homepage: http://ambermd.org/
- parser name:
atomisticparsers:amber_parser_entry_point
- plugin:
atomisticparsers
- parser class:
atomisticparsers.amber.AmberParser
- parser code: https://github.com/nomad-coe/atomistic-parsers
ASAP¶
NOMAD parser for ASAP.
- format homepage: https://wiki.fysik.dtu.dk/asap
- parser name:
atomisticparsers:asap_parser_entry_point
- plugin:
atomisticparsers
- parser class:
atomisticparsers.asap.AsapParser
- parser code: https://github.com/nomad-coe/atomistic-parsers
ASE¶
NOMAD parser for ASE.
- format homepage: https://wiki.fysik.dtu.dk/ase
- parser name:
atomisticparsers:ase_parser_entry_point
- plugin:
atomisticparsers
- parser class:
atomisticparsers.ase.AseParser
- parser code: https://github.com/nomad-coe/atomistic-parsers
BOPfox¶
NOMAD parser for BOPFOX.
- format homepage: http://bopfox.de/
- parser name:
atomisticparsers:bopfox_parser_entry_point
- plugin:
atomisticparsers
- parser class:
atomisticparsers.bopfox.BOPfoxParser
- parser code: https://github.com/nomad-coe/atomistic-parsers
DFTB+¶
NOMAD parser for DFTBPLUS.
- format homepage: http://www.dftbplus.org/
- parser name:
atomisticparsers:dftbplus_parser_entry_point
- plugin:
atomisticparsers
- parser class:
atomisticparsers.dftbplus.DFTBPlusParser
- parser code: https://github.com/nomad-coe/atomistic-parsers
DL_POLY¶
NOMAD parser for DLPOLY.
- format homepage: https://www.scd.stfc.ac.uk/Pages/DL_POLY.aspx
- parser name:
atomisticparsers:dlpoly_parser_entry_point
- plugin:
atomisticparsers
- parser class:
atomisticparsers.dlpoly.DLPolyParser
- parser code: https://github.com/nomad-coe/atomistic-parsers
GROMACS¶
NOMAD parser for GROMACS.
- format homepage: http://www.gromacs.org/
- parser name:
atomisticparsers:gromacs_parser_entry_point
- plugin:
atomisticparsers
- parser class:
atomisticparsers.gromacs.GromacsParser
- parser code: https://github.com/nomad-coe/atomistic-parsers
GROMOS¶
NOMAD parser for GROMOS.
- format homepage: http://www.gromos.net/
- parser name:
atomisticparsers:gromos_parser_entry_point
- plugin:
atomisticparsers
- parser class:
atomisticparsers.gromos.GromosParser
- parser code: https://github.com/nomad-coe/atomistic-parsers
GULP¶
NOMAD parser for GULP.
- format homepage: http://gulp.curtin.edu.au/gulp/
- parser name:
atomisticparsers:gulp_parser_entry_point
- plugin:
atomisticparsers
- parser class:
atomisticparsers.gulp.GulpParser
- parser code: https://github.com/nomad-coe/atomistic-parsers
H5MD¶
NOMAD parser for H5MD.
- format homepage: None
- parser name:
atomisticparsers:h5md_parser_entry_point
- plugin:
atomisticparsers
- parser class:
atomisticparsers.h5md.H5MDParser
- parser code: https://github.com/nomad-coe/atomistic-parsers
LAMMPS¶
NOMAD parser for LAMMPS.
- format homepage: https://lammps.sandia.gov/
- parser name:
atomisticparsers:lammps_parser_entry_point
- plugin:
atomisticparsers
- parser class:
atomisticparsers.lammps.LammpsParser
- parser code: https://github.com/nomad-coe/atomistic-parsers
libAtoms¶
NOMAD parser for LIBATOMS.
- format homepage: http://libatoms.github.io/
- parser name:
atomisticparsers:libatoms_parser_entry_point
- plugin:
atomisticparsers
- parser class:
atomisticparsers.libatoms.LibAtomsParser
- parser code: https://github.com/nomad-coe/atomistic-parsers
NAMD¶
NOMAD parser for NAMD.
- format homepage: http://www.ks.uiuc.edu/Research/namd/
- parser name:
atomisticparsers:namd_parser_entry_point
- plugin:
atomisticparsers
- parser class:
atomisticparsers.namd.NAMDParser
- parser code: https://github.com/nomad-coe/atomistic-parsers
Tinker¶
NOMAD parser for TINKER.
- format homepage: https://dasher.wustl.edu/tinker/
- parser name:
atomisticparsers:tinker_parser_entry_point
- plugin:
atomisticparsers
- parser class:
atomisticparsers.tinker.TinkerParser
- parser code: https://github.com/nomad-coe/atomistic-parsers
xTB¶
NOMAD parser for XTB.
- format homepage: https://www.chemie.uni-bonn.de/pctc/mulliken-center/software/xtb/
- parser name:
atomisticparsers:xtb_parser_entry_point
- plugin:
atomisticparsers
- parser class:
atomisticparsers.xtb.XTBParser
- parser code: https://github.com/nomad-coe/atomistic-parsers
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.
- format homepage: http://abacus.ustc.edu.cn/
- parser name:
electronicparsers:abacus_parser_entry_point
- plugin:
electronicparsers
- parser class:
electronicparsers.abacus.ABACUSParser
- parser code: https://github.com/nomad-coe/electronic-parsers
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.
- format homepage: https://www.abinit.org/
- parser name:
electronicparsers:abinit_parser_entry_point
- plugin:
electronicparsers
- parser class:
electronicparsers.abinit.AbinitParser
- parser code: https://github.com/nomad-coe/electronic-parsers
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.
- format homepage: https://www.scm.com
- parser name:
electronicparsers:ams_parser_entry_point
- plugin:
electronicparsers
- parser class:
electronicparsers.ams.AMSParser
- parser code: https://github.com/nomad-coe/electronic-parsers
QuantumATK¶
NOMAD parser for ATK.
- format homepage: https://www.synopsys.com/silicon/quantumatk.html
- parser name:
electronicparsers:atk_parser_entry_point
- plugin:
electronicparsers
- parser class:
electronicparsers.atk.ATKParser
- parser code: https://github.com/nomad-coe/electronic-parsers
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.
- format homepage: http://bigdft.org/
- parser name:
electronicparsers:bigdft_parser_entry_point
- plugin:
electronicparsers
- parser class:
electronicparsers.bigdft.BigDFTParser
- parser code: https://github.com/nomad-coe/electronic-parsers
CASTEP¶
NOMAD parser for CASTEP.
- format homepage: http://www.castep.org/
- parser name:
electronicparsers:castep_parser_entry_point
- plugin:
electronicparsers
- parser class:
electronicparsers.castep.CastepParser
- parser code: https://github.com/nomad-coe/electronic-parsers
CHARMM¶
NOMAD parser for CHARMM.
- format homepage: https://www.charmm.org
- parser name:
electronicparsers:charmm_parser_entry_point
- plugin:
electronicparsers
- parser class:
electronicparsers.charmm.CharmmParser
- parser code: https://github.com/nomad-coe/electronic-parsers
CP2K¶
NOMAD parser for CP2K.
- format homepage: https://www.cp2k.org/
- parser name:
electronicparsers:cp2k_parser_entry_point
- plugin:
electronicparsers
- parser class:
electronicparsers.cp2k.CP2KParser
- parser code: https://github.com/nomad-coe/electronic-parsers
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.
- format homepage: https://www.cpmd.org/
- parser name:
electronicparsers:cpmd_parser_entry_point
- plugin:
electronicparsers
- parser class:
electronicparsers.cpmd.CPMDParser
- parser code: https://github.com/nomad-coe/electronic-parsers
CRYSTAL¶
NOMAD parser for CRYSTAL.
- format homepage: https://www.crystal.unito.it/
- parser name:
electronicparsers:crystal_parser_entry_point
- plugin:
electronicparsers
- parser class:
electronicparsers.crystal.CrystalParser
- parser code: https://github.com/nomad-coe/electronic-parsers
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.
- format homepage: http://dmol3.web.psi.ch/
- parser name:
electronicparsers:dmol3_parser_entry_point
- plugin:
electronicparsers
- parser class:
electronicparsers.dmol3.Dmol3Parser
- parser code: https://github.com/nomad-coe/electronic-parsers
eDMFT¶
NOMAD parser for EDMFT.
- format homepage: http://hauleweb.rutgers.edu/tutorials/
- parser name:
electronicparsers:edmft_parser_entry_point
- plugin:
electronicparsers
- parser class:
electronicparsers.edmft.EDMFTParser
- parser code: https://github.com/nomad-coe/electronic-parsers
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.
- format homepage: http://elk.sourceforge.net/
- parser name:
electronicparsers:elk_parser_entry_point
- plugin:
electronicparsers
- parser class:
electronicparsers.elk.ElkParser
- parser code: https://github.com/nomad-coe/electronic-parsers
exciting¶
NOMAD parser for EXCITING.
- format homepage: http://exciting-code.org/
- parser name:
electronicparsers:exciting_parser_entry_point
- plugin:
electronicparsers
- parser class:
electronicparsers.exciting.ExcitingParser
- parser code: https://github.com/nomad-coe/electronic-parsers
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.
- format homepage: https://aimsclub.fhi-berlin.mpg.de/
- parser name:
electronicparsers:fhiaims_parser_entry_point
- plugin:
electronicparsers
- parser class:
electronicparsers.fhiaims.FHIAimsParser
- parser code: https://github.com/nomad-coe/electronic-parsers
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.
- format homepage: https://www.flapw.de/
- parser name:
electronicparsers:fleur_parser_entry_point
- plugin:
electronicparsers
- parser class:
electronicparsers.fleur.FleurParser
- parser code: https://github.com/nomad-coe/electronic-parsers
FPLO¶
NOMAD parser for FPLO.
- format homepage: https://www.fplo.de/
- parser name:
electronicparsers:fplo_parser_entry_point
- plugin:
electronicparsers
- parser class:
electronicparsers.fplo.FploParser
- parser code: https://github.com/nomad-coe/electronic-parsers
GAMESS¶
NOMAD parser for GAMESS.
- format homepage: https://www.msg.chem.iastate.edu/
- parser name:
electronicparsers:gamess_parser_entry_point
- plugin:
electronicparsers
- parser class:
electronicparsers.gamess.GamessParser
- parser code: https://github.com/nomad-coe/electronic-parsers
Gaussian¶
NOMAD parser for GAUSSIAN.
- format homepage: http://gaussian.com
- parser name:
electronicparsers:gaussian_parser_entry_point
- plugin:
electronicparsers
- parser class:
electronicparsers.gaussian.GaussianParser
- parser code: https://github.com/nomad-coe/electronic-parsers
GPAW¶
NOMAD parser for GPAW.
- format homepage: https://wiki.fysik.dtu.dk/gpaw/
- parser name:
electronicparsers:gpaw_parser_entry_point
- plugin:
electronicparsers
- parser class:
electronicparsers.gpaw.GPAWParser
- parser code: https://github.com/nomad-coe/electronic-parsers
magres¶
NOMAD parser for MAGRES.
- format homepage: https://www.ccpnc.ac.uk/docs/magres
- parser name:
electronicparsers:magres_parser_entry_point
- plugin:
electronicparsers
- parser class:
electronicparsers.magres.MagresParser
- parser code: https://github.com/nomad-coe/electronic-parsers
Molcas¶
NOMAD parser for MOLCAS.
- format homepage: http://molcas.org/
- parser name:
electronicparsers:molcas_parser_entry_point
- plugin:
electronicparsers
- parser class:
electronicparsers.molcas.MolcasParser
- parser code: https://github.com/nomad-coe/electronic-parsers
MOPAC¶
NOMAD parser for MOPAC.
- format homepage: http://openmopac.net/
- parser name:
electronicparsers:mopac_parser_entry_point
- plugin:
electronicparsers
- parser class:
electronicparsers.mopac.MopacParser
- parser code: https://github.com/nomad-coe/electronic-parsers
NWChem¶
NOMAD parser for NWCHEM.
- format homepage: https://nwchemgit.github.io/
- parser name:
electronicparsers:nwchem_parser_entry_point
- plugin:
electronicparsers
- parser class:
electronicparsers.nwchem.NWChemParser
- parser code: https://github.com/nomad-coe/electronic-parsers
OCEAN¶
NOMAD parser for OCEAN.
- format homepage: https://feff.phys.washington.edu/OCEAN/index.html
- parser name:
electronicparsers:ocean_parser_entry_point
- plugin:
electronicparsers
- parser class:
electronicparsers.ocean.OceanParser
- parser code: https://github.com/nomad-coe/electronic-parsers
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.
- format homepage: https://octopus-code.org/
- parser name:
electronicparsers:octopus_parser_entry_point
- plugin:
electronicparsers
- parser class:
electronicparsers.octopus.OctopusParser
- parser code: https://github.com/nomad-coe/electronic-parsers
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.
- format homepage: https://www.onetep.org/
- parser name:
electronicparsers:onetep_parser_entry_point
- plugin:
electronicparsers
- parser class:
electronicparsers.onetep.OnetepParser
- parser code: https://github.com/nomad-coe/electronic-parsers
OpenMX¶
NOMAD parser for OPENMX.
- format homepage: http://www.openmx-square.org/
- parser name:
electronicparsers:openmx_parser_entry_point
- plugin:
electronicparsers
- parser class:
electronicparsers.openmx.OpenmxParser
- parser code: https://github.com/nomad-coe/electronic-parsers
Input Filename | Description |
---|---|
<systemname>.out |
Mainfile in OpenMX specific plain-text |
ORCA¶
NOMAD parser for ORCA.
- format homepage: https://www.faccts.de/orca/
- parser name:
electronicparsers:orca_parser_entry_point
- plugin:
electronicparsers
- parser class:
electronicparsers.orca.OrcaParser
- parser code: https://github.com/nomad-coe/electronic-parsers
Psi4¶
NOMAD parser for PSI4.
- format homepage: https://psicode.org/
- parser name:
electronicparsers:psi4_parser_entry_point
- plugin:
electronicparsers
- parser class:
electronicparsers.psi4.Psi4Parser
- parser code: https://github.com/nomad-coe/electronic-parsers
Input Filename | Description |
---|---|
*.out |
Mainfile: a plain text file w/ user-defined name |
*.dat |
plain text input file |
Qball¶
NOMAD parser for QBALL.
- format homepage: https://github.com/LLNL/qball
- parser name:
electronicparsers:qball_parser_entry_point
- plugin:
electronicparsers
- parser class:
electronicparsers.qball.QBallParser
- parser code: https://github.com/nomad-coe/electronic-parsers
Input Filename | Description |
---|---|
*.out |
Mainfile: a plain text file w/ user-defined name |
Qbox¶
NOMAD parser for QBOX.
- format homepage: http://qboxcode.org/
- parser name:
electronicparsers:qbox_parser_entry_point
- plugin:
electronicparsers
- parser class:
electronicparsers.qbox.QboxParser
- parser code: https://github.com/nomad-coe/electronic-parsers
QuantumESPRESSO¶
NOMAD parser for QUANTUMESPRESSO.
- format homepage: http://www.quantum-espresso.org/
- parser name:
electronicparsers:quantumespresso_parser_entry_point
- plugin:
electronicparsers
- parser class:
electronicparsers.quantumespresso.QuantumEspressoParser
- parser code: https://github.com/nomad-coe/electronic-parsers
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.
- format homepage: https://siesta-project.org/siesta
- parser name:
electronicparsers:siesta_parser_entry_point
- plugin:
electronicparsers
- parser class:
electronicparsers.siesta.SiestaParser
- parser code: https://github.com/nomad-coe/electronic-parsers
solid_dmft¶
NOMAD parser for SOLIDDMFT.
- format homepage: https://github.com/TRIQS/solid_dmft
- parser name:
electronicparsers:soliddmft_parser_entry_point
- plugin:
electronicparsers
- parser class:
electronicparsers.soliddmft.SolidDMFTParser
- parser code: https://github.com/nomad-coe/electronic-parsers
Input Filename | Description |
---|---|
*.h5 |
Mainfile: h5 file containing all i/o parameters w/ arbitrary name |
TBStudio¶
NOMAD parser for TBSTUDIO.
- format homepage: https://tight-binding.com/
- parser name:
electronicparsers:tbstudio_parser_entry_point
- plugin:
electronicparsers
- parser class:
electronicparsers.tbstudio.TBStudioParser
- parser code: https://github.com/nomad-coe/electronic-parsers
Input Filename | Description |
---|---|
*.tbm |
Mainfile: output binary file |
TURBOMOLE¶
NOMAD parser for TURBOMOLE.
- format homepage: https://www.turbomole.org/
- parser name:
electronicparsers:turbomole_parser_entry_point
- plugin:
electronicparsers
- parser class:
electronicparsers.turbomole.TurbomoleParser
- parser code: https://github.com/nomad-coe/electronic-parsers
VASP¶
NOMAD parser for VASP.
- format homepage: https://www.vasp.at/
- parser name:
electronicparsers:vasp_parser_entry_point
- plugin:
electronicparsers
- parser class:
electronicparsers.vasp.VASPParser
- parser code: https://github.com/nomad-coe/electronic-parsers
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.
- format homepage: https://github.com/w2dynamics/w2dynamics
- parser name:
electronicparsers:w2dynamics_parser_entry_point
- plugin:
electronicparsers
- parser class:
electronicparsers.w2dynamics.W2DynamicsParser
- parser code: https://github.com/nomad-coe/electronic-parsers
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.
- format homepage: http://www.wannier.org/
- parser name:
electronicparsers:wannier90_parser_entry_point
- plugin:
electronicparsers
- parser class:
electronicparsers.wannier90.Wannier90Parser
- parser code: https://github.com/nomad-coe/electronic-parsers
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.
- format homepage: http://www.wien2k.at/
- parser name:
electronicparsers:wien2k_parser_entry_point
- plugin:
electronicparsers
- parser class:
electronicparsers.wien2k.Wien2kParser
- parser code: https://github.com/nomad-coe/electronic-parsers
YAMBO¶
NOMAD parser for YAMBO.
- format homepage: https://www.yambo-code.org/
- parser name:
electronicparsers:yambo_parser_entry_point
- plugin:
electronicparsers
- parser class:
electronicparsers.yambo.YamboParser
- parser code: https://github.com/nomad-coe/electronic-parsers
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.
- format homepage: https://openkim.org/
- parser name:
databaseparsers:openkim_parser_entry_point
- plugin:
databaseparsers
- parser class:
databaseparsers.openkim.OpenKIMParser
- parser code: https://github.com/nomad-coe/database-parsers
Workflow managers¶
AFLOW¶
NOMAD parser for AFLOW.
- format homepage: http://www.aflowlib.org/
- parser name:
workflowparsers:aflow_parser_entry_point
- plugin:
workflowparsers
- parser class:
workflowparsers.aflow.AFLOWParser
- parser code: https://github.com/nomad-coe/electronic-parsers
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.
- format homepage: https://asr.readthedocs.io/en/latest/index.html
- parser name:
workflowparsers:asr_parser_entry_point
- plugin:
workflowparsers
- parser class:
workflowparsers.asr.ASRParser
- parser code: https://github.com/nomad-coe/electronic-parsers
Input Filename | Description |
---|---|
archive*.json |
Mainfile: a json file w/ user-defined name |
Atomate¶
NOMAD parser for ATOMATE.
- format homepage: https://www.atomate.org/
- parser name:
workflowparsers:atomate_parser_entry_point
- plugin:
workflowparsers
- parser class:
workflowparsers.atomate.AtomateParser
- parser code: https://github.com/nomad-coe/electronic-parsers
Input Filename | Description |
---|---|
*materials.json |
Mainfile: a json file containing system info |
*.json |
json files containing workflow results |
ElaStic¶
NOMAD parser for ELASTIC.
- format homepage: http://exciting.wikidot.com/elastic
- parser name:
workflowparsers:elastic_parser_entry_point
- plugin:
workflowparsers
- parser class:
workflowparsers.elastic.ElasticParser
- parser code: https://github.com/nomad-coe/electronic-parsers
FHI-vibes¶
NOMAD parser for FHIVIBES.
- format homepage: https://vibes.fhi-berlin.mpg.de/
- parser name:
workflowparsers:fhivibes_parser_entry_point
- plugin:
workflowparsers
- parser class:
workflowparsers.fhivibes.FHIVibesParser
- parser code: https://github.com/nomad-coe/electronic-parsers
Input Filename | Description |
---|---|
<hdf_file> |
Mainfile, binary hdf file w/ ext .nc` |
LOBSTER¶
NOMAD parser for LOBSTER.
- format homepage: http://schmeling.ac.rwth-aachen.de/cohp/
- parser name:
workflowparsers:lobster_parser_entry_point
- plugin:
workflowparsers
- parser class:
workflowparsers.lobster.LobsterParser
- parser code: https://github.com/nomad-coe/electronic-parsers
Input Filename | Description |
---|---|
lobsterout |
Mainfile in LOBSTER specific plain-text |
phonopy¶
NOMAD parser for PHONOPY.
- format homepage: https://phonopy.github.io/phonopy/
- parser name:
workflowparsers:phonopy_parser_entry_point
- plugin:
workflowparsers
- parser class:
workflowparsers.phonopy.PhonopyParser
- parser code: https://github.com/nomad-coe/electronic-parsers
QuantumEspressoEPW¶
NOMAD parser for QUANTUM_ESPRESSO_EPW.
- format homepage: https://www.quantum-espresso.org
- parser name:
workflowparsers:quantum_espresso_epw_parser_entry_point
- plugin:
workflowparsers
- parser class:
workflowparsers.quantum_espresso_epw.QuantumEspressoEPWParser
- parser code: https://github.com/nomad-coe/electronic-parsers
QuantumEspressPhonon¶
NOMAD parser for QUANTUM_ESPRESSO_PHONON.
- format homepage: https://www.quantum-espresso.org
- parser name:
workflowparsers:quantum_espresso_phonon_parser_entry_point
- plugin:
workflowparsers
- parser class:
workflowparsers.quantum_espresso_phonon.QuantumEspressoPhononParser
- parser code: https://github.com/nomad-coe/electronic-parsers
QuantumESPRESSOXSpectra¶
NOMAD parser for QUANTUM_ESPRESSO_XSPECTRA.
- format homepage: https://www.quantum-espresso.org/Doc/INPUT_XSpectra.txt
- parser name:
workflowparsers:quantum_espresso_xspectra_parser_entry_point
- plugin:
workflowparsers
- parser class:
workflowparsers.quantum_espresso_xspectra.QuantumEspressoXSpectraParser
- parser code: https://github.com/nomad-coe/electronic-parsers
Input Filename | Description |
---|---|
*.out |
Mainfile: text output file |
*.dat |
output data file with the Absorption Spectra |