From 9d6293e9c8751814ea9a4bf778ba392b3d6ac65b Mon Sep 17 00:00:00 2001 From: Edward Linscott Date: Tue, 21 May 2024 11:14:10 +0200 Subject: [PATCH] Disabling pDOS for the moment --- src/koopmans/workflows/_wannierize.py | 4 +++- 1 file changed, 3 insertions(+), 1 deletion(-) diff --git a/src/koopmans/workflows/_wannierize.py b/src/koopmans/workflows/_wannierize.py index 1f84c2213..c93524b20 100644 --- a/src/koopmans/workflows/_wannierize.py +++ b/src/koopmans/workflows/_wannierize.py @@ -239,19 +239,21 @@ def _run(self): # Calculate a projected DOS pseudos = [read_pseudo_file(calc_pw_bands.directory / calc_pw_bands.parameters.pseudo_dir / p) for p in self.pseudopotentials.values()] - if all([p['header']['number_of_wfc'] > 0 for p in pseudos]): + if all([p['header']['number_of_wfc'] > 0 for p in pseudos]) and False: calc_dos = self.new_calculator('projwfc', filpdos=self.name) calc_dos.directory = 'pdos' calc_dos.pseudopotentials = self.pseudopotentials calc_dos.spin_polarized = self.parameters.spin_polarized calc_dos.pseudo_dir = calc_pw_bands.parameters.pseudo_dir calc_dos.parameters.prefix = calc_pw_bands.parameters.prefix + self.link(calc_pw_bands, calc_pw_bands.parameters.outdir, calc_dos, calc_dos.parameters.outdir) self.run_calculator(calc_dos) # Prepare the DOS for plotting dos = copy.deepcopy(calc_dos.results['dos']) else: # Skip if the pseudos don't have the requisite PP_PSWFC blocks + utils.warn('Manually disabling pDOS') utils.warn('Some of the pseudopotentials do not have PP_PSWFC blocks, which means a projected DOS ' 'calculation is not possible. Skipping...') dos = None