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 |
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FHI-aims | active | yes | Fawzi Mohamed - fawzi.mohamed at fhi-berlin.mpg.de | 266 | 95 | cloc: 1818 (148 commits) | ParserInterface | ![]() |
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100813 | 171221_1 | stdout | ||
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Qhp | active | yes | Hagen-Henrik Kowalski - kowalski at fhi-berlin.mpg.de | cloc: 98 (24 commits) | |||||||||||||||
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Phonopy | active | yes | Hagen-Henrik Kowalski - kowalski at fhi-berlin.mpg.de | 108 | 3 | cloc: 544 (53 commits) | ![]() |
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1.10.10 | 20111113 | ||||||||
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VASP | active | yes | Fawzi Mohamed - fawzi.mohamed at fhi-berlin.mpg.de | 223 | 92 | cloc: 995 (68 commits) | ParserInterface | ![]() |
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4.6.35 3Apr08 complex serial LinuxIFC | 5.4.4.18Apr17 | vasprun.xml or OUTCAR | ||||
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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) | ![]() |
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excited states and spectra (IR, UV/Vis, Raman, CD) | "rev." | 7.3 (July 2018) | primary output, control | ||||||
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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) | ![]() |
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3.2 | *.outmol | |||||||||
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qBox | active | yes | Honghui Shang - shang at fhi-berlin.mpg.de, fawzi.mohamed at fhi-berlin.mpg.de | 95 | 37 | cloc: 470 (28 commits) | ![]() |
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1.63.2 | 1.66.2 | stdout | |||||||
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ORCA | active | yes | Fawzi Mohamed - fawzi.mohamed at fhi-berlin.mpg.de | 144 | 78 | cloc: 493 (45 commits) | ![]() |
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3.0.3 - RELEASE - | 4.0.1 | stdout |
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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 |
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exciting | active | yes | Lorenzo Pardini - lorenzo.pardini at physik.hu-berlin.de | 229 | 108 | cloc: 1788 (140 commits) | excited states | ![]() |
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boron-10 | nitrogen (release 5 Aug 2018) | INFO.OUT | |||
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WIEN2k | active | yes | Daria Tomecka - tomecka at fhi-berlin.mpg.de | 86 | cloc: 464 (55 commits) | ![]() |
+ | + | + | ![]() |
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X-ray spectra | 14.2 15/10/2014 | WIEN2k 18.2 (Release 07/17/2018) | *.scf | |||
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ELK | active | yes | Lorenzo Pardini - lorenzo.pardini at physik.hu-berlin.de | 147 | 56 | cloc: 278 (35 commits) | ![]() |
+ | ![]() |
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INFO.OUT | |||||||
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FLEUR | active | yes | Daria Tomecka - tomecka at fhi-berlin.mpg.de | 79 | 50 | cloc: 290 (29 commits) | ![]() |
+ | + | + | ![]() |
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charge densities, field gradients, hyperfine fields | fleur.26e | FLEUR MaX Release 3 of Version 0.27 | stdout | ||
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FPLO | created | no | Henning Glawe - henning.glawe at mpsd.mpg.de | cloc:1288 (113 commits) | 2018 release | ||||||||||||||
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elastic | active | yes | Lorenzo Pardini - lorenzo.pardini at physik.hu-berlin.de | 61 | 34 | cloc: 1102 (37 commits) | ![]() |
-
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 |
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Gaussian | active | yes | Rosendo Valero - rosendo.valero at gmail.com | 143 | 72 | cloc: 1405 (52 commits) | - | - | - | ![]() |
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09 | 16 | stdout | ||||
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GAMESS | active | yes | Rosendo Valero - rosendo.valero at gmail.com | 42 | 87 | cloc: 1206 (20 commits) | - | - | - | ![]() |
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12 JAN 2009 | Sept 30, 2018 R3 Public Release | |||||
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SIESTA | active | yes | Ask Larsen - asklarsen at gmail.com | 197 | 98 | cloc: 932 (50 commits) | ![]() |
- | - | ![]() |
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siesta-4.0--500 | siesta-4.1-b4 | stdout | ||||
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Molcas | active | yes | Rosendo Valero - rosendo.valero at gmail.com | 47 | 5 | cloc: 566 (27 commits) | - | - | - | ![]() |
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8.2 | stdout |
-
KCL + CAM:
- general contact:
- Martina Stella - martistella86 at gmail.com
- Carl Poelking - cp605 at cam.ac.uk
- general contact:
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 |
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CASTEP | active | yes | Martina Stella - martistella86 at gmail.com | 96 | 43 | cloc: 2672, (252 commits) | - | - | ![]() |
- | - | ![]() |
7.01 | 18.1 | |||||
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onetep | active | yes | Martina Stella - martistella86 at gmail.com | 106 | 50 | cloc 2234 (82 commits) | - | - | ![]() |
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4.5.3.32 | 4.5.14.16 | |||||
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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 |
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TINKER | active | yes | Berk Onat - b.onat at warwick.ac.uk | cloc: 3147 (9 commits) | - | ||||||||||||||
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NAMD | active | yes | Berk Onat - b.onat at warwick.ac.uk | 114 | 75 | cloc: 2189 (22 commits) | - | - | - | - | - | - | ![]() |
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GULP | active | yes | Ask Larsen - asklarsen at gmail.com | 96 | 48 | cloc: 579 (33 commits) | - | - | - | - | ![]() |
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CHARMM | active | yes | Berk Onat - b.onat at warwick.ac.uk | cloc: 4840 (20 commits) | |||||||||||||||
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DL_POLY | active | yes | Carl Poelking - cp605 at cam.ac.uk | 60 | 5 | cloc: 1439 (38 commits) | - | - | - | - | ![]() |
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QUIP /libatoms/GAP | active | yes | Carl Poelking - cp605 at cam.ac.uk | cloc:1043 (14 commits) | |||||||||||||||
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LAMMPS | active | yes | Adam Fekete - adam.fekete at kcl.ac.uk (originally KCL) | cloc: 5177 (188 commits) | ParserInterface | ||||||||||||||
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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. | ||||||||||||||
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Amber | active | yes | Berk Onat - b.onat at warwick.ac.uk | cloc: 3008 (43 commits) | |||||||||||||||
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GROMOS | active | yes | Berk Onat - b.onat at warwick.ac.uk | cloc: 2861 (19 commits) | |||||||||||||||
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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 |
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cp2k | active | yes | Lauri Himanen - lauri.himanen at aalto.fi | 231 | 115 | cloc: 2954 (195 commits) | ParserInterface | - | - | - | ![]() |
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{PROJECT_NAME}.out | |||||
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crystal | active | yes | Lauri Himanen - lauri.himanen at aalto.fi | 394 | 293 | cloc: 2051 (46 commits) | ParserInterface | ![]() |
- | - | - | ![]() |
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*.out | |||||
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CPMD | active | yes | Lauri Himanen - lauri.himanen at aalto.fi | 140 | 80 | cloc: 1357 (35 commits) | ParserInterface | - | - | - | - | ![]() |
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stdout | |||||
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NWChem | active | yes | Lauri Himanen - lauri.himanen at aalto.fi | 157 | 43 | cloc: 1204 (26 commits) | ParserInterface | - | - | - | - | ![]() |
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BigDFT | active | yes | Lauri Himanen - lauri.himanen at aalto.fi | 61 | 0 | cloc: 560 (21 commits) | ParserInterface | - | - | - | - | ![]() |
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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 |
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octopus | active | yes | Ask Larsen - asklarsen at gmail.com | 331 | 236 | cloc: 963 (68 commits) | ![]() |
- | - | ![]() |
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inp, exec/paser.log, static/info, geometry files | ||||||
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Quantum Espresso | active | yes | Henning Glawe - henning.glawe at mpsd.mpg.de | cloc: 3931 (674 commits) | stdout | ||||||||||||||
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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 | ||||||||||||||
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DFTB+ | active | yes | Adriel Dominguez - adrieldg at gmail.com | cloc 128 (18 commits) | |||||||||||||||
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abinit | active | yes | Micael Oliviera - micael.oliveira at mpsd.mpg.de | 194 | 105 | cloc: 1394 (72 commits) | ![]() |
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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 |
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GPAW | active | yes | Mikkel Strange - mikst at fysik.dtu.dk | 113 | 12 | cloc: 474 (79 commits) | ![]() |
- | - | ![]() |
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primary output–binary type (*.gpw) | ||||||
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MOPAC | active | yes | Mikkel Strange - mikst at fysik.dtu.dk | cloc: 367 (29 commits) | |||||||||||||||
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ASAP | active | yes | Mikkel Strange - mikst at fysik.dtu.dk | cloc: 206 (32 commits) | |||||||||||||||
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ATK | active | yes | Mikkel Strange - mikst at fysik.dtu.dk | 55 | 2 | cloc: 648 (30 commits) | - | - | - | ![]() |
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LEGEND for the Overview
Sign means parser functionate properly in the Archive and is findable in the QUERY beaker and/or using elastic search
Sign- means something went wrong and there is a problem when querring the Archive
Sign - means there is no parser
"+" means that property is possible to be parsed
"-" means that property not possible to be parsed