bandu 1.3.5__tar.gz → 1.3.6__tar.gz

{bandu-1.3.5/src/bandu.egg-info → bandu-1.3.6}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: bandu
-Version: 1.3.5
+Version: 1.3.6
 Summary: The BandU program constructs a rank ordered series of crystal orbitals using principal component analysis. These principal orbital components can then be projected on the Fermi surface and visualized
 Author-email: Patrick Cross <pcross@wisc.edu>
 Project-URL: Homepage, https://github.com/pcross0405/BandU

{bandu-1.3.5 → bandu-1.3.6}/pyproject.toml

@@ -4,7 +4,7 @@ build-backend = "setuptools.build_meta"
 
 [project]
 name = "bandu"
-version = "1.3.5"
+version = "1.3.6"
 authors = [
   { name="Patrick Cross", email="pcross@wisc.edu" },
 ]

{bandu-1.3.5 → bandu-1.3.6}/src/bandu/xsf_reader.py

@@ -29,6 +29,7 @@ class XSF():
         '''
     # if xsf file is supplied, read in parameters
         self.xsf_file = xsf_file
+        self.datagrid = datagrid
         with open(xsf_file, 'r') as xsf:
             self.xsf_lines = xsf.readlines()
         self.lattice = np.zeros((3,3))
@@ -52,7 +53,7 @@ class XSF():
                     del coord[0]
                     self.coords[atom,:] = coord
             # once density block is reached, get ngfft spacing and end init
-            if line.strip() == datagrid:
+            if line.strip() == self.datagrid:
                 ngfft_spacing = self.xsf_lines[i+1].strip().split(' ')
                 ngfft_spacing = [int(val) for val in ngfft_spacing if val != '']
                 self.ngfftx = ngfft_spacing[0]
@@ -70,7 +71,7 @@ class XSF():
         density_lines:list|np.ndarray=[]
         for i, line in enumerate(self.xsf_lines):
             # get density block, this assumes density is the end most data grid in the XSF
-            if line.strip() == 'BEGIN_DATAGRID_3D_principal_orbital_component':
+            if line.strip() == self.datagrid:
                 # density starts 6 lines down from BEGIN_DATAGRID_3D_principal_orbital_component header
                 density_lines = self.xsf_lines[i+6:]
                 # last line indicates end of data block, remove it

{bandu-1.3.5 → bandu-1.3.6/src/bandu.egg-info}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: bandu
-Version: 1.3.5
+Version: 1.3.6
 Summary: The BandU program constructs a rank ordered series of crystal orbitals using principal component analysis. These principal orbital components can then be projected on the Fermi surface and visualized
 Author-email: Patrick Cross <pcross@wisc.edu>
 Project-URL: Homepage, https://github.com/pcross0405/BandU