Parse KMesh in electronic parsers

JosePizarro3 commented 1 year ago

@ladinesa @ndaelman-hu we can start parsing the k points into the KMesh method section. In order to not step in each others feet, I created a list to keep track of which one is parsed or not.

Method name after the code name refers to the SinglePoint entries.

[x] ABACUS
[x] ABINIT DFT
[x] ABINIT GW
[x] AMS
[ ] QuantumATK
[ ] BigDFT
[ ] CASTEP
[ ] CHARMM
[ ] CP2K
[ ] CPMD
[ ] CRYSTAL
[ ] DMol3
[ ] Elk
[x] exciting DFT
[x] exciting GW
[x] exciting BSE
[x] FHI-aims DFT
[x] FHI-aims GW
[ ] FLEUR
[ ] FPLO
[ ] GAMESS
[ ] Gaussian
[ ] GPAW
[ ] Molcas
[ ] MOPAC
[ ] NWChem
[x] OCEAN
[x] Octopus
[ ] ONETEP
[ ] OpenMX
[ ] ORCA
[ ] Psi4
[ ] Qball
[ ] Qbox
[x] QuantumESPRESSO
[ ] SIESTA
[x] soliddmft
[ ] TURBOMOLE
[x] VASP DFT
[x] VASP GW
[x] w2dynamics
[x] Wannier90
[x] WIEN2k
[ ] YAMBO

ndaelman-hu commented 1 year ago

Let's keep it at KMesh

JosePizarro3 commented 1 year ago

I updated a bit this issue with the implemented KMesh. I think we can work slowly (ofc not a priority) on the other codes to eventually give support to everything 🙂

nomad-coe / electronic-parsers

Parse KMesh in electronic parsers #36