update

WMD-group · Aug 17, 2023 · 664187c · 664187c
1 parent bdbd8f7
commit 664187c
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Showing 4 changed files with 6 additions and 6 deletions.
diff --git a/.DS_Store b/.DS_Store
diff --git a/macrodensity/plotting.py b/macrodensity/plotting.py
@@ -381,7 +381,7 @@ def plot_planar_average(lattice_vector: float,input_file: str=' ',output_file: s
         df = df.transpose()
         df.to_csv(output_file)
 
-    elif filetype == 'gulp':
+    elif 'gulp' in input_file or '.out' in input_file:
         output_file = 'PlanarGulp.csv'
         img_file = 'PlanarGulp.png'
 
@@ -418,7 +418,7 @@ def plot_planar_average(lattice_vector: float,input_file: str=' ',output_file: s
         df.to_csv(output_file)
 
 
-    elif filetype == 'vasp':
+    elif 'vasp' in input_file or 'LOCPOT' in input_file:
         output_file = 'PlanarVasp.csv'
         img_file = 'PlanarVasp.png'
         pot, NGX, NGY, NGZ, Lattice = read_vasp_density(input_file)

diff --git a/tests/__pycache__/unit_tests.cpython-311.pyc b/tests/__pycache__/unit_tests.cpython-311.pyc
diff --git a/tests/unit_tests.py b/tests/unit_tests.py
@@ -292,7 +292,7 @@ def test_plot_gulp_potential(self):
         '''Tests the plot_gulp_potential function'''
         gulpcar = pkg_resources.resource_filename(
                     __name__, path_join('../tests', 'gulp.out'))
-        out = md.plot_gulp_potential(lattice_vector=3.0,input_file=gulpcar)
+        out = md.plot_planar_average(lattice_vector=3.0,input_file=gulpcar)
         self.assertEqual(out[0][0],-23.16678352)
         self.assertAlmostEqual(out[0][10],-1.59508152)
         self.assertEqual(out[0][-1],-23.16678352)
@@ -307,13 +307,13 @@ def test_plot_active_space(self):
         self.assertEqual(out,(17, 4079))
 
     def test_plot_planar_cube(self):
-        '''Tests the plot_planar_cube function'''
+        '''Tests the plot_planar_average function'''
         Density = pkg_resources.resource_filename(
                     __name__, path_join('../tests', 'cube_001_spin_density.cube'))
         Potential = pkg_resources.resource_filename(
                     __name__, path_join('../tests', 'cube_002_hartree_potential.cube'))
-        outden = md.plot_planar_cube(input_file=Density,lattice_vector=4.75)
-        outpot = md.plot_planar_cube(input_file=Potential,lattice_vector=4.75)
+        outden = md.plot_planar_average(input_file=Density,lattice_vector=4.75)
+        outpot = md.plot_planar_average(input_file=Potential,lattice_vector=4.75)
         self.assertEqual(outden[0][0],0.0200083723051778)
         self.assertEqual(outden[0][-1],0.019841719274268536)
         self.assertEqual(outpot[0][0],-0.562656062923066)