Refactor pycrystal usage

Author: blokhin

aiida_crystal_dft/__init__.py

@@ -4,4 +4,4 @@
 AiiDA plugin for running the CRYSTAL code
 """
 
-__version__ = "0.9.1"
+__version__ = "0.9.2"

aiida_crystal_dft/cli/basis.py

@@ -10,7 +10,7 @@
 
 @verdi_data.group('crystal')
 def basis_set():
-    """Commandline interface for working with Crystal Basis Set Data"""
+    """CLI for working with Crystal Basis Set Data"""
 
 
 @basis_set.command()

aiida_crystal_dft/io/pycrystal/out.py aiida_crystal_dft/io/out.pyaiida_crystal_dft/io/pycrystal/out.py renamed to aiida_crystal_dft/io/out.py

@@ -4,7 +4,7 @@
 
 import os
 # from pprint import pprint
-from aiida_crystal_dft.io.pycrystal.out import OutFileParser
+from aiida_crystal_dft.io.out import OutFileParser
 from aiida_crystal_dft.tests import TEST_DIR
 
 

aiida_crystal_dft/io/pycrystal/__init__.py

@@ -6,7 +6,7 @@
 from aiida.common import OutputParsingError, NotExistent
 from aiida.plugins import CalculationFactory, DataFactory
 
-from aiida_crystal_dft.io.pycrystal import out
+from aiida_crystal_dft.io.out import OutFileParser, CRYSTOUT_Error
 from aiida_crystal_dft.io.f34 import Fort34
 
 
@@ -64,8 +64,8 @@ def parse(self, **kwargs):
         # Check if we can parse results file, the error message if not
         try:
             with folder.open(results_file) as f:
-                print(out.OutFileParser(f).get_parameters())
-        except out.CRYSTOUT_Error as ex:
+                print(OutFileParser(f).get_parameters())
+        except CRYSTOUT_Error as ex:
             if 'Inadequate elastic calculation' in ex.msg:
                 return self.exit_codes.ERROR_REOPTIMIZATION_NEEDED
 
@@ -139,7 +139,7 @@ def add_node(self, link_name, f, callback):
             self.out(link_name, parse_result)
 
     def parse_stdout(self, f):
-        self.stdout_parser = out.OutFileParser(f)
+        self.stdout_parser = OutFileParser(f)
         params = self.stdout_parser.get_parameters()
         # raise flag if structure (atomic and electronic) is good
         self.converged_electronic = params['converged_electronic']

…ystal_dft/io/tests/test_out_pycrystal.py aiida_crystal_dft/io/tests/test_out.pyaiida_crystal_dft/io/tests/test_out_pycrystal.py renamed to aiida_crystal_dft/io/tests/test_out.py aiida_crystal_dft/io/tests/test_out_pycrystal.py renamed to aiida_crystal_dft/io/tests/test_out.py

@@ -3,7 +3,7 @@
 
 def test_crystal_parser(crystal_calc_inputs):
     from aiida.plugins import DataFactory, CalculationFactory
-    from aiida_crystal_dft.parsers.cry_pycrystal import CrystalParser
+    from aiida_crystal_dft.parsers.crystal import CrystalParser
     from aiida.engine import run_get_node
     _, calc_node = run_get_node(CalculationFactory("crystal_dft.parallel"), **crystal_calc_inputs)
 
@@ -30,7 +30,7 @@ def test_crystal_parser(crystal_calc_inputs):
 
 
 def test_parser_failed_elastic(crystal_calc_node):
-    from aiida_crystal_dft.parsers.cry_pycrystal import CrystalParser
+    from aiida_crystal_dft.parsers.crystal import CrystalParser
     calcnode = crystal_calc_node(prefix='failed_elastic')
     parser = CrystalParser(calcnode)
     exit_code = parser.parse()
@@ -39,7 +39,7 @@ def test_parser_failed_elastic(crystal_calc_node):
 
 def test_crystal_raman_parser(crystal_calc_node):
     from aiida.plugins import DataFactory
-    from aiida_crystal_dft.parsers.cry_pycrystal import CrystalParser
+    from aiida_crystal_dft.parsers.crystal import CrystalParser
     calcnode = crystal_calc_node(files={'crystal.out': 'mgo_sto3g/raman'})
     parser = CrystalParser(calcnode)
 
@@ -55,7 +55,7 @@ def test_crystal_raman_parser(crystal_calc_node):
 
 def test_crystal_elastic_parser(crystal_calc_node):
     from aiida.plugins import DataFactory
-    from aiida_crystal_dft.parsers.cry_pycrystal import CrystalParser
+    from aiida_crystal_dft.parsers.crystal import CrystalParser
     calcnode = crystal_calc_node(files={'crystal.out': 'mgo_sto3g/elastic'})
     parser = CrystalParser(calcnode)
 

…ida_crystal_dft/parsers/cry_pycrystal.py aiida_crystal_dft/parsers/crystal.pyaiida_crystal_dft/parsers/cry_pycrystal.py renamed to aiida_crystal_dft/parsers/crystal.py aiida_crystal_dft/parsers/cry_pycrystal.py renamed to aiida_crystal_dft/parsers/crystal.py

@@ -81,7 +81,7 @@ Source = "https://github.com/tilde-lab/aiida-crystal-dft"
     "crystal_dft.properties" = "aiida_crystal_dft.calculations.properties:PropertiesCalculation"
 
 [project.entry-points."aiida.parsers"]
-    "crystal_dft" = "aiida_crystal_dft.parsers.cry_pycrystal:CrystalParser"
+    "crystal_dft" = "aiida_crystal_dft.parsers.crystal:CrystalParser"
     "crystal_dft.properties" = "aiida_crystal_dft.parsers.properties:PropertiesParser"
 
 [project.entry-points."aiida.workflows"]