Adding command line main program

README.md

@@ -10,6 +10,37 @@ Pint need to be updated to the GitHub master branch for the code to work with at
 
 ## Usage
 
+### Configuration file
+
+```yml
+qha:
+  input: input01
+  settings:
+    # QHA INPUT FILE HERE ...
+elast:
+  input: elast.dat
+settings:
+  mode_gamma:
+    # Refer to cij.core.mode_gamma
+    interpolator: spline
+    order: 5
+  cij_keys: [11, 22, 33, 12, 13, 23, 44, 55, 66]
+  disable_phonon_contribution: False
+```
+
+### Command line arguments
+
+```txt
+usage: qha-cij [-h] [-V] CONF.yml
+
+positional arguments:
+  CONF.yml       name of the configuration file
+
+optional arguments:
+  -h, --help     show this help message and exit
+  -V, --version  show program's version number and exit
+```
+
 ## Documentation
 
 ## Author

cij/cli/main.py

@@ -0,0 +1,17 @@
+import argparse
+import logging
+
+def run(config_fname: str):
+    import cij.core.calculator
+    calculator = cij.core.calculator.Calculator(config_fname)
+
+def parse_args():
+    import cij
+    parser = argparse.ArgumentParser()
+    parser.add_argument(dest="config_filename", metavar="CONF.yml", action="store", help="name of the configuration file")
+    parser.add_argument('-V', '--version', action='version', version=f'Cij v.{cij.__version__}')
+    return parser.parse_args()
+
+def main():
+    parsed = parse_args()
+    run(parsed.config_filename)

setup.py

@@ -14,5 +14,8 @@
         "qha",
         "lazy_property",
         "pint @ git+https://github.com/hgrecco/pint.git#egg=pint"
-    ]
+    ],
+    entry_points = {
+        'console_scripts': ['qha-cij=cij.cli.main:main'],
+    }
 )