Prepare for release 1.2.25

MechElastic.egg-info/PKG-INFO

@@ -1,11 +1,11 @@
 Metadata-Version: 1.1
 Name: MechElastic
-Version: 1.2.23
+Version: 1.2.24
 Summary: A Python library to calculate elastic properties of materials. 
 Home-page: https://github.com/romerogroup/MechElastic
 Author: Sobhit Singh, Logan Lang, Viviana Dovale-Farelo, Uthpala Herath, Pedram Tavadze, François-Xavier Coudert, Aldo H. Romero
 Author-email: [email protected]
 License: LICENSE.txt
-Download-URL: https://github.com/romerogroup/MechElastic/archive/1.2.23.tar.gz
+Download-URL: https://github.com/romerogroup/MechElastic/archive/1.2.24.tar.gz
 Description: UNKNOWN
 Platform: UNKNOWN

build/lib/mechelastic/calculate_elastic.py

@@ -20,6 +20,7 @@ def calculate_elastic(
     code="vasp",
     anaddbfile=None,
     qe_outfile=None,
+    qe_infile= None,
     adjust_pressure=True,
     verbose=True,
     outfile="elastic_properties.txt",
@@ -46,6 +47,8 @@ def calculate_elastic(
         Path to the DDB file (applicable only in abinit). The default is None.
     qe_outfile : str, optional
         Path to the Quantum Espresso output file. The default is None.
+    qe_infile : str, optional
+        Path to the Quantum Espresso input file. The default is None.
     adjust_pressure : bool, optional
         To adjust the cell pressure according to the output file. The default is True.
     verbose : str, optional
@@ -61,7 +64,7 @@ def calculate_elastic(
 
     """
     # Check if infile is present
-    if not os.path.exists(infile):
+    if not os.path.exists(infile) and code == "vasp":
         print("%s doesn't exist. Exiting." % infile)
         sys.exit()
 
@@ -91,13 +94,13 @@ def calculate_elastic(
         lattice_constant = output.lattice_constant
 
     elif code == "qe_ElaStic":
-        output = QE_ElaStic_Parser(outfile=qe_outfile, infile=infile)
+        output = QE_ElaStic_Parser(outfile=qe_outfile, infile=qe_infile)
         elastic_tensor = output.elastic_tensor
         structure = output.structure
         lattice_constant = output.lattice_constant
 
     elif code == "qe_thermo_pw":
-        output = QE_thermo_pw_Parser(outfile=qe_outfile, infile=infile)
+        output = QE_thermo_pw_Parser(outfile=qe_outfile, infile=qe_infile)
         elastic_tensor = output.elastic_tensor
         structure = output.structure
         lattice_constant = output.lattice_constant

build/lib/mechelastic/parsers/abinitparser.py

@@ -167,7 +167,7 @@ def _parse_output(self):
 
         print("\nPrinting Cij matrix as read from Abinit DDB output.\n")
         np.set_printoptions(precision=4, suppress=True)
-        printer.printMatrix(c)
+        printer.print_matrix(c)
 
         self.elastic_tensor = c.copy()
 
@@ -182,7 +182,7 @@ def _parse_output(self):
 
         np.set_printoptions(precision=3, suppress=True)
 
-        printer.printMatrix(self.elastic_tensor)
+        printer.print_matrix(self.elastic_tensor)
 
         print(
             (

build/lib/mechelastic/parsers/qe_ElaStic_parser.py

@@ -362,7 +362,7 @@ def _parse_files(self):
         print("\nPrinting Cij matrix as read from outfile (GPa)\n")
         self.elastic_tensor = c.copy()
         np.set_printoptions(precision=3, suppress=True)
-        printer.printMatrix(self.elastic_tensor)
+        printer.print_matrix(self.elastic_tensor)
 
         self.compaliance_tensor = np.linalg.inv(self.elastic_tensor)
 

build/lib/mechelastic/parsers/qe_thermo_pw_parser.py

@@ -362,7 +362,7 @@ def _parse_files(self):
         print("\nPrinting Cij matrix as read from outfile (GPa)\n")
         self.elastic_tensor = c.copy()
         np.set_printoptions(precision=3, suppress=True)
-        printer.printMatrix(self.elastic_tensor)
+        printer.print_matrix(self.elastic_tensor)
 
         self.compaliance_tensor = np.linalg.inv(self.elastic_tensor)
 

build/lib/mechelastic/version.py

@@ -1,7 +1,7 @@
 
 # THIS FILE IS GENERATED FROM MECHELASTIC SETUP.PY.
 name = 'MechElastic'
-version = '1.2.23'
+version = '1.2.24'
 description = 'A Python library to calculate elastic properties of materials. '
 url = 'https://github.com/romerogroup/MechElastic'
 author = 'Sobhit Singh, Logan Lang, Viviana Dovale-Farelo, Uthpala Herath, Pedram Tavadze, François-Xavier Coudert, Aldo H. Romero'

mechelastic/version.py

@@ -1,7 +1,7 @@
 
 # THIS FILE IS GENERATED FROM MECHELASTIC SETUP.PY.
 name = 'MechElastic'
-version = '1.2.23'
+version = '1.2.24'
 description = 'A Python library to calculate elastic properties of materials. '
 url = 'https://github.com/romerogroup/MechElastic'
 author = 'Sobhit Singh, Logan Lang, Viviana Dovale-Farelo, Uthpala Herath, Pedram Tavadze, François-Xavier Coudert, Aldo H. Romero'

setup.json

@@ -1,11 +1,11 @@
 {
   "name": "MechElastic",
-  "version": "1.2.24",
+  "version": "1.2.25",
   "description": "A Python library to calculate elastic properties of materials. ",
   "author": "Sobhit Singh, Logan Lang, Viviana Dovale-Farelo, Uthpala Herath, Pedram Tavadze, François-Xavier Coudert, Aldo H. Romero",
   "email": "[email protected]",
   "url": "https://github.com/romerogroup/MechElastic",
-  "download_url": "https://github.com/romerogroup/MechElastic/archive/1.2.24.tar.gz",
+  "download_url": "https://github.com/romerogroup/MechElastic/archive/1.2.25.tar.gz",
   "status": "development",
   "copyright": "Copyright 2021",
   "date": "Sep 22nd, 2021"