From bd23610da32ffd36aaa00ed2b079b163dcd8e3eb Mon Sep 17 00:00:00 2001 From: Anouar Benali Date: Tue, 26 Sep 2023 23:27:01 -0500 Subject: [PATCH 1/2] fix space --- nexus/lib/rmg_input.py | 9 ++++++++- 1 file changed, 8 insertions(+), 1 deletion(-) diff --git a/nexus/lib/rmg_input.py b/nexus/lib/rmg_input.py index 480bef36fc..8b24654742 100644 --- a/nexus/lib/rmg_input.py +++ b/nexus/lib/rmg_input.py @@ -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 @@ -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', @@ -3553,3 +3554,9 @@ def generate_any_rmg_input(**kwargs): return ri #end def generate_any_rmg_input + + + + + + From f951ae9778326b3f3917c3deccb7c6152da35fc5 Mon Sep 17 00:00:00 2001 From: Anouar Benali Date: Wed, 27 Sep 2023 01:27:03 -0500 Subject: [PATCH 2/2] NSCF handled properly. Misisng get_result --- nexus/lib/rmg_input.py | 27 ++++++++++++--------------- 1 file changed, 12 insertions(+), 15 deletions(-) diff --git a/nexus/lib/rmg_input.py b/nexus/lib/rmg_input.py index 8b24654742..9e9b788631 100644 --- a/nexus/lib/rmg_input.py +++ b/nexus/lib/rmg_input.py @@ -3355,15 +3355,15 @@ def generate_any_rmg_input(**kwargs): kw.set_optional(generate_any_defaults[defaults]) # extract keywords not appearing in RMG input file - text = kw.delete_optional('text' , None ) - wf_grid_spacing = kw.delete_optional('wf_grid_spacing', None ) - pseudos = kw.delete_optional('pseudos' , None ) - system = kw.delete_optional('system' , None ) - copy_system = kw.delete_optional('copy_system' , True ) - use_folded = kw.delete_optional('use_folded' , False ) - virtual_frac = kw.delete_optional('virtual_frac' , None ) - spin_polarized = kw.delete_optional('spin_polarized' , None ) - default_units = kw.delete_optional('default_units' , 'bohr' ) + text = kw.delete_optional('text' , None ) + wf_grid_spacing = kw.delete_optional('wf_grid_spacing' , None ) + pseudos = kw.delete_optional('pseudos' , None ) + system = kw.delete_optional('system' , None ) + copy_system = kw.delete_optional('copy_system' , True ) + use_folded = kw.delete_optional('use_folded' , False ) + virtual_frac = kw.delete_optional('virtual_frac' , None ) + spin_polarized = kw.delete_optional('spin_polarized' , None ) + default_units = kw.delete_optional('default_units' , 'bohr' ) default_units = dict( a = 'angstrom', @@ -3387,6 +3387,9 @@ def generate_any_rmg_input(**kwargs): #end if ri.assign(**kw) + if ri.calculation_mode is 'NSCF' and 'input_wave_function_file' not in ri: + ri.input_wave_function_file='Waves/wave.out' + # incorporate pseudopotentials details provided via "pseudos" if pseudos is not None: species = [] @@ -3554,9 +3557,3 @@ def generate_any_rmg_input(**kwargs): return ri #end def generate_any_rmg_input - - - - - -