From 27a1bb6f218b2dd16d61109464414ee7cca43146 Mon Sep 17 00:00:00 2001 From: Jaron Krogel Date: Fri, 16 Sep 2022 11:46:43 -0400 Subject: [PATCH] nexus: make symlink --- nexus/lib/qmcpack_converters.py | 9 +++++++++ 1 file changed, 9 insertions(+) diff --git a/nexus/lib/qmcpack_converters.py b/nexus/lib/qmcpack_converters.py index 09867ac56..94e0938eb 100644 --- a/nexus/lib/qmcpack_converters.py +++ b/nexus/lib/qmcpack_converters.py @@ -864,6 +864,15 @@ class Convert4qmc(Simulation): output = open(os.path.join(self.locdir,self.outfile),'r').read() #errors = open(os.path.join(self.locdir,self.errfile),'r').read() + orbs = self.input.orbitals + if orbs is not None and orbs.endswith('.h5'): + cwd = os.getcwd() + os.chdir(self.locdir) + orbfile = self.get_prefix()+'.orbs.h5' + os.system('ln -s {} {}'.format(orbs,orbfile)) + os.chdir(cwd) + #end if + success = 'QMCGaussianParserBase::dump' in output for filename in self.list_output_files(): success &= os.path.exists(os.path.join(self.locdir,filename))