From 65f9a1e20ee76ab9fac60686790f85accbfcb381 Mon Sep 17 00:00:00 2001 From: Edward Linscott Date: Thu, 11 Jul 2024 10:50:56 +0200 Subject: [PATCH] Make wannierization use more symlinks --- src/koopmans/workflows/_wannierize.py | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/src/koopmans/workflows/_wannierize.py b/src/koopmans/workflows/_wannierize.py index 7a69eaf6a..cad0c6ba6 100644 --- a/src/koopmans/workflows/_wannierize.py +++ b/src/koopmans/workflows/_wannierize.py @@ -392,7 +392,7 @@ def _run(self): calc_p2w.prefix = 'pw2wannier90' calc_nscf = [c for c in self.calculations if isinstance( c, calculators.PWCalculator) and c.parameters.calculation == 'nscf'][-1] - self.link(calc_nscf, calc_nscf.parameters.outdir, calc_p2w, calc_p2w.parameters.outdir) + self.link(calc_nscf, calc_nscf.parameters.outdir, calc_p2w, calc_p2w.parameters.outdir, symlink=True) self.link(calc_w90_pp, calc_w90_pp.prefix + '.nnkp', calc_p2w, calc_p2w.parameters.seedname + '.nnkp') self.run_calculator(calc_p2w) @@ -400,8 +400,8 @@ def _run(self): calc_w90 = self.new_calculator(calc_type, init_orbitals=init_orbs, bands_plot=self.parameters.calculate_bands, **self.block.w90_kwargs) calc_w90.prefix = 'wannier90' - for ext in ['.eig', '.amn', '.eig', '.mmn']: - self.link(calc_p2w, calc_p2w.parameters.seedname + ext, calc_w90, calc_w90.prefix + ext) + for ext in ['.eig', '.amn', '.mmn']: + self.link(calc_p2w, calc_p2w.parameters.seedname + ext, calc_w90, calc_w90.prefix + ext, symlink=True) self.run_calculator(calc_w90) self.block.w90_calc = calc_w90