remove proc and mem by default

nachos/core/__init__.py

@@ -20,8 +20,8 @@
         ],
         'bases': ['energy', 'G', 'GG', 'F', 'FF', 'dD', 'FFF', 'dDF', 'XDD'],
         'default_for_extra_fields': {
-            'memory': '1Gb',
-            'procs': 1,
+            'memory': None,
+            'procs': None,
             'convergence': 11,
             'cc_convergence': 11,
             'cphf_convergence': 10,

nachos/core/preparing.py

@@ -243,8 +243,12 @@ def prepare_gaussian_inputs(self, dry_run=False):
                 if self.recipe['type'] == 'F':
                     fi.title += '\nNote: E-field in the opposite direction is used.'
 
-            fi.options['nprocshared'] = self.recipe['flavor_extra']['procs']
-            fi.options['mem'] = self.recipe['flavor_extra']['memory']
+            if self.recipe['flavor_extra']['procs'] is not None:
+                fi.options['nprocshared'] = self.recipe['flavor_extra']['procs']
+
+            if self.recipe['flavor_extra']['memory'] is not None:
+                fi.options['mem'] = self.recipe['flavor_extra']['memory']
+
             fi.options['chk'] = 'xxx'
 
             # input card

tests/tests_nachos_prepare.py

@@ -1,3 +1,4 @@
+import io
 import os
 import random
 import subprocess
@@ -426,9 +427,9 @@ def test_prepare_mp2_SCS(self):
 
         with open(path) as f:
             content = f.readlines()
-            self.assertNotIn('SCS-MP2', content[3])
-            self.assertNotIn('MP2=Full', content[3])
-            self.assertIn('MP2', content[3])
+            self.assertNotIn('SCS-MP2', content[1])
+            self.assertNotIn('MP2=Full', content[1])
+            self.assertIn('MP2', content[1])
 
     def test_nachos_prepare(self):
         """Test the preparer program"""