Merge pull request #73 from WardLT/only_outcar

Support "convert" for VASP calculations that only include an OUTCAR

Author: maxhutch

dfttopif/drivers.py

@@ -11,6 +11,16 @@
 
 def _add_quality_report(directory, pif, inline=True):
     import tarfile
+
+    # Use VaspParser to identify OUTCAR and POSCAR files
+    parser = VaspParser(directory)
+
+    # If we do not have an INCAR, we cannot run the quality report
+    if parser.incar is None:
+        print("Unable to generate quality report; directory lacks an INCAR file")
+        return
+
+    # Create the tar file
     tar = tarfile.open("tmp.tar", "w")
     tar.add(os.path.join(directory, "OUTCAR"))
     tar.add(os.path.join(directory, "INCAR"))
@@ -201,8 +211,11 @@ def convert(files=[], **kwargs):
     if len(files) < 1:
         raise ValueError("Files needs to be a non-empty list")
 
-    if (len(files) == 1):
-        return directory_to_pif(files[0], **kwargs)
+    if len(files) == 1:
+        if os.path.isfile(files[0]):
+            return directory_to_pif(os.path.dirname(files[0]), **kwargs)
+        else:
+            return directory_to_pif(files[0], **kwargs)
     else:
         prefix = os.path.join(".", os.path.commonprefix(files))
         print("Trying to use prefix {} from {}".format(prefix, os.getcwd()))

dfttopif/parsers/vasp.py

@@ -59,6 +59,7 @@ def get_outcar(self):
         )])
 
     def get_incar(self):
+        if self.incar is None: return None
         raw_path = self.incar
         if raw_path[0:2] == "./":
             raw_path = raw_path[2:]
@@ -67,6 +68,7 @@ def get_incar(self):
         )])
 
     def get_poscar(self):
+        if self.poscar is None: return None
         raw_path = self.poscar
         if raw_path[0:2] == "./":
             raw_path = raw_path[2:]

tests/parsers/test_vasp.py

@@ -227,6 +227,11 @@ def test_filename_robustness(self):
         parser = VaspParser('perov_relax_U')
         self.assertEquals(parser.get_name(), 'VASP')
 
+        # Test the cutoff energy
+        res = parser.get_cutoff_energy()
+        self.assertEquals(400, res.scalars[0].value)
+        self.assertEquals('eV', res.units)
+
         delete_example('perov_relax_U')
 
     def test_fail_with_multiple_files(self):

tests/test_pif.py

@@ -1,11 +1,11 @@
 import unittest
-from dfttopif import directory_to_pif
+from dfttopif import directory_to_pif, convert
 import tarfile
 import os
 import shutil
-from pypif import pif
 import glob
 
+
 def delete_example(name):
     '''Delete example files that were unpacked
     using the `unpack_example(path)` function
@@ -58,6 +58,28 @@ def test_VASP(self):
             # Delete files
             delete_example(name)
 
+        # Test if we only have a single OUTCAR
+        unpack_example(os.path.join('examples', 'vasp', 'AlNi_static_LDA.tar.gz'))
+
+        #  Remove all files but OUTCAR
+        for f in os.listdir('AlNi_static_LDA'):
+            if f != 'OUTCAR':
+                os.unlink(os.path.join('AlNi_static_LDA', f))
+
+        #   Run the conversion, check that it returns some data
+        result = convert([os.path.join('AlNi_static_LDA', 'OUTCAR')])
+
+        found = False
+        for conv_value, prop in enumerate(result.properties):
+            if prop.name == "Converged":
+                found = True
+                break
+
+        self.assertTrue(found)
+        self.assertEqual(True, result.properties[conv_value].scalars[0].value)
+
+        delete_example('AlNi_static_LDA')
+
     def test_PWSCF(self):
         '''
         Test ability to parse PWSCF directories