Initial Work on Reading Crystal and Creation Gaussian Input

crystalpol/__main__.py

@@ -0,0 +1,62 @@
+from crystalpol.polarization import Polarization
+from crystalpol.shared.config import Config
+
+from yaml.loader import SafeLoader
+import yaml
+
+import setproctitle
+import argparse
+import os
+
+
+__VERSION = "v0.0.1"
+os.nice(+19)
+setproctitle.setproctitle("crystalpol-{}".format(__VERSION))
+
+
+def main():
+    """
+    Read and store the arguments passed to the program
+    and set the usage and help messages.
+    """
+
+    parser = argparse.ArgumentParser(prog="CrystalPol")
+    parser.add_argument(
+        "-v", "--version", action="version", version=f"crystalpol-{__VERSION}"
+    )
+    parser.add_argument(
+        "-c", "--config",
+        dest="config",
+        default="config.yml",
+        metavar="INFILE",
+        help="Config file of crystalpol [default = config.yml]"
+    )
+    parser.add_argument(
+        "-i", "--input",
+        dest="infile",
+        default="crystal.xyz",
+        metavar="INFILE",
+        help="Input file of crystalpol [default = crystal.xyz]"
+    )
+    parser.add_argument(
+        "-o", "--output",
+        dest="outfile",
+        default="run.log",
+        metavar="OUTFILE",
+        help="Output file of crystalpol [default = run.log]"
+    )
+    args = parser.parse_args()
+
+    try:
+        with open(args.config) as file:
+            data = yaml.load(file, Loader=SafeLoader)
+            config = Config(**data.get('crystal_pol'))
+    except IOError:
+        raise RuntimeError('Invalid or Missing Config File.')
+
+    pol = Polarization(args.infile, args.outfile, config)
+    pol.run()
+
+
+if __name__ == "__main__":
+    main()