Merge pull request #48 from maxhutch/bugfix/handle-qe-nscf

Handing missing energy in QE parser to support non-self-consistent calculations

Author: maxhutch

.travis.yml

@@ -2,14 +2,33 @@ language: python
 
 python:
 - '2.7'
-- '3.3'
 - '3.4'
 - '3.5'
 - '3.6'
 
 install:
-- pip install -r requirements.txt
-- python setup.py install
+  - sudo apt-get update
+  # We do this conditionally because it saves us some downloading if the
+  # version is the same.
+  - if [[ "$TRAVIS_PYTHON_VERSION" == "2.7" ]]; then
+      wget https://repo.continuum.io/miniconda/Miniconda2-latest-Linux-x86_64.sh -O miniconda.sh;
+    else
+      wget https://repo.continuum.io/miniconda/Miniconda3-latest-Linux-x86_64.sh -O miniconda.sh;
+    fi
+  - bash miniconda.sh -b -p $HOME/miniconda
+  - export PATH="$HOME/miniconda/bin:$PATH"
+  - hash -r
+  - conda config --set always_yes yes --set changeps1 no
+  - conda update -q conda
+  # Useful for debugging any issues with conda
+  - conda info -a
+
+  # Replace dep1 dep2 ... with your dependencies
+  - conda create -q -n test-environment python=$TRAVIS_PYTHON_VERSION numpy nose
+  - source activate test-environment
+  - pip install -r requirements.txt
+  - pip install --no-deps -e .
+  - which nosetests
 
 script: nosetests
 

README.md

@@ -7,7 +7,7 @@ A Python library for extracting the input settings and results from Density Func
 Requirements
 ------------
 
-Python 2.7 or >=3.3, with dependencies listed in [requirements.txt](https://github.com/CitrineInformatics/pif-dft/blob/master/requirements.txt)
+Python 2.7 or >=3.4, with dependencies listed in [requirements.txt](https://github.com/CitrineInformatics/pif-dft/blob/master/requirements.txt)
 
 Installation
 ------------

dfttopif/parsers/pwscf.py

@@ -84,7 +84,7 @@ def get_total_energy(self):
                 if "!" in line and "total energy" in line:
                     energy = line.split()[4:]
                     return Property(scalars=float(energy[0]), units=energy[1])
-            raise Exception('%s not found in %s'%('! & total energy',os.path.join(self._directory, self.outputf)))
+            return None
 
     @Value_if_true
     def is_relaxed(self):

dfttopif/parsers/vasp.py

@@ -4,8 +4,8 @@
 import os
 from ase.calculators.vasp import Vasp
 from ase.io.vasp import read_vasp, read_vasp_out
-from pypif.obj.common.value import Value
-from pypif.obj.common.file_reference import FileReference
+from pypif.obj import Value, FileReference
+
 
 class VaspParser(DFTParser):
     '''

examples/pwscf/Au.nscf.tar.gz

@@ -12,6 +12,14 @@ def get_parser(self,name):
         unpack_example(os.path.join('examples', 'pwscf', name+'.tar.gz'))
         return PwscfParser(name)
 
+    def test_Au_nscf(self):
+        """Test that a NSCF calculation is even parseable"""
+        # Parse the results
+        parser = self.get_parser('Au.nscf')
+
+        # Test the settings
+        self.assertEquals('PWSCF', parser.get_name())
+
     def test_NaF(self):
         # Parse the results
         parser = self.get_parser('NaF.scf')