nexus: add comment

QMCPACK · Sep 19, 2022 · 127ecd6 · 127ecd6
1 parent 27a1bb6
commit 127ecd6
Showing 1 changed file with 4 additions and 0 deletions.
diff --git a/nexus/lib/qmcpack_converters.py b/nexus/lib/qmcpack_converters.py
@@ -864,6 +864,10 @@ 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
         if orbs is not None and orbs.endswith('.h5'):
             cwd = os.getcwd()