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nexus rmg updates #4747

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c212b9d
nexus rmg ecp filetypes
kgasperich Sep 26, 2023
bd23610
fix space
anbenali Sep 27, 2023
44afd37
Merge branch 'develop' into nexus-rmg-pptype
anbenali Sep 27, 2023
f951ae9
NSCF handled properly. Misisng get_result
anbenali Sep 27, 2023
d169944
Merge branch 'QMCPACK:develop' into nexus-rmg-pptype
kgasperich Sep 27, 2023
3c00702
Merge pull request #6 from anbenali/kgasperich/nexus-rmg-pptype
kgasperich Sep 28, 2023
5c15285
Finalize RMG -> QMCPACK SD runs with twist averaging
anbenali Sep 28, 2023
2473e3e
Adding complete example for RMG with Nexus
anbenali Sep 28, 2023
b9ff973
Merge pull request #7 from anbenali/kgasperich/nexus-rmg-pptype
anbenali Sep 28, 2023
612cdef
Fix strange bug
anbenali Sep 28, 2023
208188e
Merge pull request #9 from anbenali/kgasperich/nexus-rmg-pptype
anbenali Sep 28, 2023
f47d14a
Merge branch 'develop' into nexus-rmg-pptype
anbenali Sep 28, 2023
8556bc7
Merge branch 'develop' into nexus-rmg-pptype
anbenali Sep 29, 2023
c30ff6e
Merge branch 'develop' into nexus-rmg-pptype
anbenali Oct 18, 2024
d3affe0
Merge branch 'develop' into nexus-rmg-pptype
anbenali Oct 18, 2024
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fix space
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@anbenali
anbenali committed Sep 27, 2023
commit bd23610da32ffd36aaa00ed2b079b163dcd8e3eb
9 changes: 8 additions & 1 deletion nexus/lib/rmg_input.py
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Expand Up @@ -70,7 +70,7 @@ class RmgInputSettings(DevBase):
Allowed: "Exx Only" "NEB Relax" "Band Structure Only" "Psi Plot" "Plot"
"Constant Pressure And Energy" "TDDFT" "Dimer Relax" "Constant
Temperature And Energy" "Constant Volume And Energy" "Relax
Structure" "Quench Electrons"
Structure" "Quench Electrons" "NSCF"
Description: Type of calculation to perform.

Key name: cell_relax
Expand Down Expand Up @@ -3059,6 +3059,7 @@ class RmgCalcModes(DevBase):
def __init__(self):
self.full_calc = obj(
scf = 'Quench Electrons',
nscf = 'NSCF',
exx = 'Exx Only',
neb = 'NEB Relax',
band = 'Band Structure Only',
Expand Down Expand Up @@ -3553,3 +3554,9 @@ def generate_any_rmg_input(**kwargs):

return ri
#end def generate_any_rmg_input