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Last edited by Tomecka, Daria M. (datom)
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ParserAssignment

Parser Assignment

  • FHI-MPG:

    • general contact Fawzi Mohamed - fawzi.mohamed at fhi-berlin.mpg.de
status code repository integrated maintainer CoE FAIRDI total number of metainfo number of parser specific metainfo code stats notes k-mesh density of states band- structure eigen- values forces energies computational parameters other possible quantities highest version supported new version available main files
OK FHI-aims active yes Fawzi Mohamed - fawzi.mohamed at fhi-berlin.mpg.de 266 95 cloc: 1818 (148 commits) ParserInterface OK OK OK OK OK OK OK 100813 171221_1 stdout
WARN Qhp active yes Hagen-Henrik Kowalski - kowalski at fhi-berlin.mpg.de cloc: 98 (24 commits)
OK Phonopy active yes Hagen-Henrik Kowalski - kowalski at fhi-berlin.mpg.de 108 3 cloc: 544 (53 commits) OK OK OK 1.10.10 20111113
OK VASP active yes Fawzi Mohamed - fawzi.mohamed at fhi-berlin.mpg.de 223 92 cloc: 995 (68 commits) ParserInterface OK OK OK OK OK 4.6.35 3Apr08 complex serial LinuxIFC 5.4.4.18Apr17 vasprun.xml or OUTCAR
OK turbomole active yes Aliaksei Mazheika - mazheika at fhi-berlin.mpg.de, Arvid Ihrig - ihrig at fhi-berlin.mpg.de 127 34 cloc 2795 (173 commits) OK OK OK excited states and spectra (IR, UV/Vis, Raman, CD) "rev." 7.3 (July 2018) primary output, control
OK Dmol^3 active yes Honghui Shang - shang at fhi-berlin.mpg.de, fawzi.mohamed at fhi-berlin.mpg.de 89 0 cloc: 246 (19 commits) OK OK 3.2 *.outmol
OK qBox active yes Honghui Shang - shang at fhi-berlin.mpg.de, fawzi.mohamed at fhi-berlin.mpg.de 95 37 cloc: 470 (28 commits) OK OK OK 1.63.2 1.66.2 stdout
OK ORCA active yes Fawzi Mohamed - fawzi.mohamed at fhi-berlin.mpg.de 144 78 cloc: 493 (45 commits) OK OK OK 3.0.3 - RELEASE - 4.0.1 stdout

  • HUB

    • general contact Lorenzo Pardini - lorenzo.pardini at physik.hu-berlin.de
status code repository integrated maintainer CoE FAIRDI total number of metainfo number of parser specific metainfo code stats notes k-mesh density of states band- structure eigen- values forces energies computational parameters other possible quantities highest version supported new version available main files
OK exciting active yes Lorenzo Pardini - lorenzo.pardini at physik.hu-berlin.de 229 108 cloc: 1788 (140 commits) excited states OK OK OK OK OK OK boron-10 nitrogen (release 5 Aug 2018) INFO.OUT
OK WIEN2k active yes Daria Tomecka - tomecka at fhi-berlin.mpg.de 86 cloc: 464 (55 commits) OK + + + OK OK OK X-ray spectra 14.2 15/10/2014 WIEN2k 18.2 (Release 07/17/2018) *.scf
OK ELK active yes Lorenzo Pardini - lorenzo.pardini at physik.hu-berlin.de 147 56 cloc: 278 (35 commits) OK + OK OK OK INFO.OUT
OK FLEUR active yes Daria Tomecka - tomecka at fhi-berlin.mpg.de 79 50 cloc: 290 (29 commits) OK + + + OK OK OK charge densities, field gradients, hyperfine fields fleur.26e FLEUR MaX Release 3 of Version 0.27 stdout
WARN FPLO created no Henning Glawe - henning.glawe at mpsd.mpg.de cloc:1288 (113 commits) 2018 release
OK elastic active yes Lorenzo Pardini - lorenzo.pardini at physik.hu-berlin.de 61 34 cloc: 1102 (37 commits) OK

  • UB

    • general contact Rosendo Valero - rosendo.valero at gmail.com
status code repository integrated maintainer CoE FAIRDI total number of metainfo number of parser specific metainfo code stats notes k-mesh density of states band- structure eigen- values forces energies computational parameters other possible quantities version supported new version available main files
OK Gaussian active yes Rosendo Valero - rosendo.valero at gmail.com 143 72 cloc: 1405 (52 commits) - - - OK OK OK 09 16 stdout
OK GAMESS active yes Rosendo Valero - rosendo.valero at gmail.com 42 87 cloc: 1206 (20 commits) - - - OK - OK 12 JAN 2009 Sept 30, 2018 R3 Public Release
OK SIESTA active yes Ask Larsen - asklarsen at gmail.com 197 98 cloc: 932 (50 commits) OK - - OK OK OK siesta-4.0--500 siesta-4.1-b4 stdout
OK Molcas active yes Rosendo Valero - rosendo.valero at gmail.com 47 5 cloc: 566 (27 commits) - - - OK - OK 8.2 stdout

  • KCL + CAM:

    • general contact:
      • Martina Stella - martistella86 at gmail.com
      • Carl Poelking - cp605 at cam.ac.uk
status code repository integrated maintainer CoE FAIRDI total number of metainfo number of parser specific metainfo code stats notes k-mesh density of states band- structure eigen- values forces energies computational parameters other possible quantities version supported new version available main files
OK CASTEP active yes Martina Stella - martistella86 at gmail.com 96 43 cloc: 2672, (252 commits) - - OK - - OK 7.01 18.1
OK onetep active yes Martina Stella - martistella86 at gmail.com 106 50 cloc 2234 (82 commits) - - OK - OK OK 4.5.3.32 4.5.14.16
ERROR LM Suite (TB-LMTO-ASA) not yet no - - -
  • James Kermode - University of Warwick
    • general contact: Berk Onat - b.onat at warwick.ac.uk
status code repository integrated maintainer CoE FAIRDI total number of metainfo number of parser specific metainfo code stats notes k-mesh density of states band- structure eigen- values forces energies computational parameters other possible quantities version supported new version available main files
WARN TINKER active yes Berk Onat - b.onat at warwick.ac.uk cloc: 3147 (9 commits) -
OK NAMD active yes Berk Onat - b.onat at warwick.ac.uk 114 75 cloc: 2189 (22 commits) - - - - - - OK
OK GULP active yes Ask Larsen - asklarsen at gmail.com 96 48 cloc: 579 (33 commits) - - - - OK OK
WARN CHARMM active yes Berk Onat - b.onat at warwick.ac.uk cloc: 4840 (20 commits)
OK DL_POLY active yes Carl Poelking - cp605 at cam.ac.uk 60 5 cloc: 1439 (38 commits) - - - - OK OK
WARN QUIP /libatoms/GAP active yes Carl Poelking - cp605 at cam.ac.uk cloc:1043 (14 commits)
WARN LAMMPS active yes Adam Fekete - adam.fekete at kcl.ac.uk (originally KCL) cloc: 5177 (188 commits) ParserInterface
WARN gromacs active yes Berk Onat - b.onat at warwick.ac.uk cloc: 2554 (33 commits) (*) *Additional 4930 lines of code is added in python-common repo under MDDataAccess, SmartParser, and MetaInfoStorage packages.
WARN Amber active yes Berk Onat - b.onat at warwick.ac.uk cloc: 3008 (43 commits)
WARN GROMOS active yes Berk Onat - b.onat at warwick.ac.uk cloc: 2861 (19 commits)
WARN OpenKIM active - Berk Onat - b.onat at warwick.ac.uk cloc: 418 (1 commits)
  • AALTO
    • general contact: Lauri Himanen - lauri.himanen at gmail.com
status code repository integrated maintainer CoE FAIRDI total number of metainfo number of parser specific metainfo code stats notes k-mesh density of states band- structure eigen- values forces energies computational parameters other possible quantities version supported new version available main files
OK cp2k active yes Lauri Himanen - lauri.himanen at aalto.fi 231 115 cloc: 2954 (195 commits) ParserInterface - - - OK OK OK {PROJECT_NAME}.out
OK crystal active yes Lauri Himanen - lauri.himanen at aalto.fi 394 293 cloc: 2051 (46 commits) ParserInterface OK - - - OK OK *.out
OK CPMD active yes Lauri Himanen - lauri.himanen at aalto.fi 140 80 cloc: 1357 (35 commits) ParserInterface - - - - OK OK stdout
OK NWChem active yes Lauri Himanen - lauri.himanen at aalto.fi 157 43 cloc: 1204 (26 commits) ParserInterface - - - - OK OK
OK BigDFT active yes Lauri Himanen - lauri.himanen at aalto.fi 61 0 cloc: 560 (21 commits) ParserInterface - - - - OK OK stdout
  • MPSD-MPG
    • general contact: Henning Glawe - henning.glawe at mpsd.mpg.de, Ask Larsen - asklarsen at gmail.com
status code repository integrated maintainer CoE FAIRDI total number of metainfo number of parser specific metainfo code stats notes k-mesh density of states band- structure eigen- values forces energies computational parameters other possible quantities version supported new version available main files
OK octopus active yes Ask Larsen - asklarsen at gmail.com 331 236 cloc: 963 (68 commits) OK - - OK OK OK inp, exec/paser.log, static/info, geometry files
WARN Quantum Espresso active yes Henning Glawe - henning.glawe at mpsd.mpg.de cloc: 3931 (674 commits) stdout
WARN Smeagol active yes Andrea Droghetti - andrea.droghetti at ehu.eus, Ask Larsen - asklarsen at gmail.com cloc:5 (4 commits) handled by the siesta parser
WARN DFTB+ active yes Adriel Dominguez - adrieldg at gmail.com cloc 128 (18 commits)
OK abinit active yes Micael Oliviera - micael.oliveira at mpsd.mpg.de 194 105 cloc: 1394 (72 commits) OK OK OK OK OK OK 8.4.2 8.10.1 primary output
  • DTU
    • general contact: Mikkel Strange - mikst at fysik.dtu.dk
status code repository integrated maintainer CoE FAIRDI total number of metainfo number of parser specific metainfo code stats notes k-mesh density of states band- structure eigen- values forces energies computational parameters other possible quantities version supported new version available main files
OK GPAW active yes Mikkel Strange - mikst at fysik.dtu.dk 113 12 cloc: 474 (79 commits) OK - - OK OK OK primary output–binary type (*.gpw)
WARN MOPAC active yes Mikkel Strange - mikst at fysik.dtu.dk cloc: 367 (29 commits)
WARN ASAP active yes Mikkel Strange - mikst at fysik.dtu.dk cloc: 206 (32 commits)
OK ATK active yes Mikkel Strange - mikst at fysik.dtu.dk 55 2 cloc: 648 (30 commits) - - - OK OK OK

LEGEND for the Overview

Sign OK means parser functionate properly in the Archive and is findable in the QUERY beaker and/or using elastic search

SignOK- means something went wrong and there is a problem when querring the Archive

Sign OK - means there is no parser

"+" means that property is possible to be parsed

"-" means that property not possible to be parsed