Clean up merge conflict

kgrid/cli.py

@@ -16,12 +16,11 @@
 #    along with this program.  If not, see <http://www.gnu.org/licenses/>.
 ###############################################################################
 
+from __future__ import print_function
 import ase.io
 from argparse import ArgumentParser
 from kgrid import calc_kpt_tuple
 
-
-
 def calc_grid(cutoff_length,
               mode='default',
               filename='geometry.in',

kgrid/series.py

@@ -18,10 +18,11 @@
 ###############################################################################
 from __future__ import print_function
 
-import ase.io
 import numpy as np
-
 from argparse import ArgumentParser
+
+import ase.io
+
 from kgrid import calc_kpt_tuple
 
 def get_increments(lattice_lengths):
@@ -92,11 +93,11 @@ def kspacing_series(atoms, l_min, l_max, decimals=4):
 def get_parser():
     parser = ArgumentParser("Calculate a systematic series of k-point samples")
     parser.add_argument(
-        'file',
+        'filename',
         nargs='?',
         type=str,
-        default='geometry.in',
-        help='Crystal structure file')
+        default="geometry.in",
+        help="Path to input file [default: ./geometry.in]")    
     parser.add_argument(
         '-t',
         '--type',
@@ -124,9 +125,9 @@ def main(params=None):
     args = get_parser().parse_args(params)
 
     if args.type:
-        atoms = ase.io.read(args.file, format=args.type)
+        atoms = ase.io.read(args.filename, format=args.type)
     else:
-        atoms = ase.io.read(args.file)
+        atoms = ase.io.read(args.filename)
 
     cutoffs = cutoff_series(atoms, args.min, args.max)
 

setup.py

@@ -10,18 +10,18 @@
 setup(
     name='kgrid',
     version='1.2.0',
-    description='Reciprocal space sampling for crystal structures',
+    description='Reciprocal space sampling for atomistic crystal structures',
     long_description="""
 Generate reciprocal-space grids with scalar cutoff parameters and standard
-crystal structure files. kgrid helps with k-point convergence problems when 
+crystal structure files. kgrid helps with k-point convergence problems when
 using ab initio codes that lack a single-parameter option, and help you
 understand and plan calculations with codes that do.
 """,
-    url="https://github.com/WMD-group/kgrid",
-    author="Adam J. Jackson / Walsh Materials Design group",
-    author_email="[email protected]",
+    long_description_content_type='text/markdown',
+    url='https://github.com/WMD-group/kgrid',
+    author='Adam J. Jackson',
+    author_email='[email protected]',
     license='GPL v3',
-
     classifiers=[
         'Development Status :: 3 - Alpha',
         'Intended Audience :: Science/Research',
@@ -33,12 +33,12 @@
         ],
     keywords='chemistry physics k-point sampling reciprocal',
     packages=find_packages(exclude=['test']),
-    python_requires='>=3.6',
+    python_requires='>=3.6, <4',
     install_requires=['ase>=3.18'],
     entry_points={
         'console_scripts': [
             'kgrid = kgrid.cli:main',
             'kgrid-series = kgrid.series:main'
             ]
-        }    
+        }
     )