Merge pull request #2 from chemle/feature_sire

Add callback function to use with Sire interface

bin/emle-server

@@ -72,6 +72,8 @@ try:
     log = int(os.getenv("EMLE_LOG"))
 except:
     log = 1
+save_settings = os.getenv("EMLE_SAVE_SETTINGS")
+orca_template = os.getenv("EMLE_ORCA_TEMPLATE")
 deepmd_model = os.getenv("EMLE_DEEPMD_MODEL")
 rascal_model = os.getenv("EMLE_RASCAL_MODEL")
 parm7 = os.getenv("EMLE_PARM7")
@@ -126,7 +128,9 @@ env = {
     "qm_indices": qm_indices,
     "sqm_theory": sqm_theory,
     "restart": restart,
+    "orca_template": orca_template,
     "log": log,
+    "save_settings": save_settings,
 }
 
 
@@ -256,12 +260,23 @@ parser.add_argument(
     action=argparse.BooleanOptionalAction,
     required=False,
 )
+parser.add_argument(
+    "--orca-template",
+    type=str,
+    help="the path to a template ORCA input file (only used when using the ORCA backend via Sire)",
+    required=False,
+)
 parser.add_argument(
     "--log",
     type=int,
     help="The frequency of logging energies to file",
     required=False,
 )
+parser.add_argument(
+    "--save-settings",
+    action=argparse.BooleanOptionalAction,
+    required=False,
+)
 args = vars(parser.parse_args())
 
 # Pop the config.