Merge pull request #178 from TheoChem-VU/177-add-cli-command-to-read-…

…a-calculation

177 add cli command to read a calculation

src/tcutility/cli_scripts/read.py

@@ -0,0 +1,51 @@
+""" Module containing functions for reading and printing calculation results to the CL """
+import argparse
+from tcutility import results
+from pprint import pprint
+
+
+def create_subparser(parent_parser: argparse.ArgumentParser):
+    desc = "Read results from a calculation."
+    subparser = parent_parser.add_parser('read', help=desc, description=desc)
+    subparser.add_argument("-s", "--status",
+                           help="Shortcut to only print the status of the calculation.",
+                           default=False,
+                           action="store_true")
+    subparser.add_argument("-p", "--properties",
+                           help="Shortcut to only print calculated properties for the calculation.",
+                           default=False,
+                           action="store_true")
+    subparser.add_argument("workdir",
+                           type=str,
+                           help="The calculation directory to read the results from.")
+    subparser.add_argument("keys",
+                           type=str,
+                           nargs='*',
+                           help="The keys to read from the results.")
+
+
+def main(args: argparse.Namespace):
+    res = results.read(args.workdir)
+
+    # if status flag was set we print the status name
+    if args.status:
+        print(res.status.name)
+        return
+
+    # if properties flag was set we print all properties
+    if args.properties:
+        pprint(res.properties)
+        return
+
+    # print specific keys
+    if len(args.keys) > 0:
+        ret = {k: res.get_multi_key(k) for k in args.keys}
+        # if only one key was given we just print the value
+        if len(ret) == 1:
+            print(list(ret.values())[0])
+            return
+        pprint(ret)
+        return
+
+    # if we did not give keys or set flags we just print everything
+    pprint(res)

src/tcutility/cli_scripts/tcparser.py

@@ -1,10 +1,11 @@
-from tcutility.cli_scripts import concatenate_irc, job_script
+from tcutility.cli_scripts import read, job_script, concatenate_irc
 
 # to add a script:
 # 1. Add a create_subparser function and main function to your script.
 # 2. Import the script.
 # 3. Add it to the dictionary below {program_name: script-module}.
 sub_programs = {
+    "read": read,
     "optimize": job_script,
     "concat-irc": concatenate_irc,
 }