Merge pull request #1233 from ruixingw/master

from_file: recognize ".vasp" extension as POSCAR-type
materialsproject · Aug 10, 2018 · 054caf9 · 054caf9
2 parents 10cf55a + 0721d46
commit 054caf9
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Showing 4 changed files with 36 additions and 3 deletions.
diff --git a/pymatgen/__init__.py b/pymatgen/__init__.py
@@ -104,11 +104,11 @@ def loadfn(fname):
         (obj) if *json* (passthrough to monty.serialization.loadfn)
     """
     if (fnmatch(fname, "*POSCAR*") or fnmatch(fname, "*CONTCAR*") or
-            ".cif" in fname.lower()):
+            ".cif" in fname.lower()) or fnmatch(fname, "*.vasp"):
         return Structure.from_file(fname)
     elif fnmatch(fname, "*vasprun*"):
         from pymatgen.io.vasp import Vasprun
         return Vasprun(fname)
     elif fnmatch(fname, "*.json*"):
         from monty.serialization import loadfn
-        return loadfn(fname)
+        return loadfn(fname)
diff --git a/pymatgen/core/structure.py b/pymatgen/core/structure.py
@@ -1657,7 +1657,7 @@ def from_file(cls, filename, primitive=False, sort=False, merge_tol=0.0):
             return cls.from_str(contents, fmt="cif",
                                 primitive=primitive, sort=sort,
                                 merge_tol=merge_tol)
-        elif fnmatch(fname, "*POSCAR*") or fnmatch(fname, "*CONTCAR*"):
+        elif fnmatch(fname, "*POSCAR*") or fnmatch(fname, "*CONTCAR*") or fnmatch(fname, "*.vasp"):
             s = cls.from_str(contents, fmt="poscar",
                              primitive=primitive, sort=sort,
                              merge_tol=merge_tol)

diff --git a/pymatgen/tests/test_init.py b/pymatgen/tests/test_init.py
@@ -39,6 +39,8 @@ def test_loadfn(self):
             self.assertIsInstance(obj, Structure)
             obj = loadfn(os.path.join(test_dir, "POSCAR"))
             self.assertIsInstance(obj, Structure)
+            obj = loadfn(os.path.join(test_dir, "LiFePO4.vasp"))
+            self.assertIsInstance(obj, Structure)
             obj = loadfn(os.path.join(test_dir, "vasprun.xml"))
             self.assertIsInstance(obj, Vasprun)
 

diff --git a/test_files/LiFePO4.vasp b/test_files/LiFePO4.vasp
@@ -0,0 +1,31 @@
+LiFePO4
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