Merges changes from master

tilde-lab · Mar 3, 2020 · 257fe82 · 257fe82
1 parent 6324a2f
commit 257fe82
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Showing 2 changed files with 23 additions and 16 deletions.
diff --git a/aiida_crystal/io/f9.py b/aiida_crystal/io/f9.py
@@ -4,6 +4,7 @@
 import os
 from scipy.io import FortranFile
 from ase import Atoms
+from aiida.common.exceptions import ParsingError
 from aiida_crystal.utils.geometry import cart2frac
 
 
@@ -23,8 +24,11 @@ def __init__(self, file_name):
             raise ValueError("Expected fort.9 as the file name, got {} instead".format(os.path.basename(file_name)))
         self._geometry = None
         # read arrays from file
-        with FortranFile(file_name) as f:
-            self._data = [f.read_record(rtype) for rtype in self._record_types]
+        try:
+            with FortranFile(file_name) as f:
+                self._data = [f.read_record(rtype) for rtype in self._record_types]
+        except TypeError:
+            raise ParsingError("Something is wrong with {} file, please check".format(file_name))
 
     def _read_geometry(self):
         """Returns geometry from fort.9. All lengths are in Bohr. If scale=True, then convert positions to fractional.

diff --git a/examples/test_MgO_MPDS.py b/examples/test_MgO_MPDS.py
@@ -11,7 +11,7 @@
 
 inputs = MPDSCrystalWorkchain.get_builder()
 inputs.crystal_code = Code.get_from_string('Pcrystal@torquessh')
-inputs.properties_code = Code.get_from_string('properties@torquessh')
+# inputs.properties_code = Code.get_from_string('properties@torquessh')
 
 inputs.crystal_parameters = DataFactory('dict')(dict={
         "title": "Crystal calc",
@@ -33,15 +33,15 @@
             }
         }
 })
-inputs.properties_parameters = DataFactory('dict')(dict={
-        "band": {
-            "shrink": 8,
-            "k_points": 30,
-        },
-        "dos": {
-            "n_e": 100
-        }
-})
+# inputs.properties_parameters = DataFactory('dict')(dict={
+#         "band": {
+#             "shrink": 8,
+#             "k_points": 30,
+#         },
+#         "dos": {
+#             "n_e": 100
+#         }
+# })
 
 inputs.basis_family, _ = DataFactory('crystal.basis_family').get_or_create('MINIMAL')
 inputs.mpds_query = DataFactory('dict')(dict={
@@ -52,10 +52,13 @@
 
 inputs.options = DataFactory('dict')(dict={
     'need_phonons': False,
-        'resources': {
-            'num_machines': 1,
-            'num_mpiprocs_per_machine': 2
-        }
+    'need_elastic_constants': False,
+    'need_electronic_properties': False,
+    'try_oxi_if_fails': True,
+    'resources': {
+        'num_machines': 1,
+        'num_mpiprocs_per_machine': 2
+    }
     })
 inputs.metadata = {"label": "MgO/225"}