Merge pull request #4243 from jtkrogel/nx_pyscf_qmc_fix

Nexus: fix convert4qmc hdf5 issue

nexus/lib/qmcpack_converters.py

@@ -864,6 +864,25 @@ def check_sim_status(self):
         output = open(os.path.join(self.locdir,self.outfile),'r').read()
         #errors = open(os.path.join(self.locdir,self.errfile),'r').read()
 
+        # Recent versions of convert4qmc no longer produce the orbs.h5 file.
+        # Instead, the file produced directly by e.g. Pyscf is used instead.
+        # Therefore, make a symlink to the previously produced file in 
+        # place of the orbs.h5 file.
+        orbs     = self.input.orbitals
+        finished = self.job.finished
+        h5_orbs  = orbs is not None and orbs.endswith('.h5')
+        if finished and h5_orbs:
+            orbfile     = self.get_prefix()+'.orbs.h5'
+            orbfilepath = os.path.join(self.locdir,orbfile)
+            h5_orbs_missing = not os.path.exists(orbfilepath)
+            if h5_orbs_missing:
+                cwd = os.getcwd()
+                os.chdir(self.locdir)
+                os.system('ln -s {} {}'.format(orbs,orbfile))
+                os.chdir(cwd)
+            #end if
+        #end if
+
         success = 'QMCGaussianParserBase::dump' in output
         for filename in self.list_output_files():
             success &= os.path.exists(os.path.join(self.locdir,filename))