The filename will be used as name by default

cyllab · Feb 11, 2022 · 5679583 · 5679583
1 parent 9b53c64
commit 5679583
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Showing 2 changed files with 16 additions and 1 deletion.
diff --git a/ccinput/tests/test_cli.py b/ccinput/tests/test_cli.py
@@ -54,6 +54,7 @@ def test_basic_file(self):
             'file': self.struct('ethanol'),
             'nproc': 1,
             'mem': "1G",
+            'name': 'ethanol',
         }
         line = f"gaussian sp HF -bs Def2SVP -f {self.struct('ethanol')} -n 1 --mem 1G"
         self.assertTrue(self.are_equivalent(args, line))
@@ -68,6 +69,7 @@ def test_freeze_distance(self):
             'nproc': 1,
             'mem': "1G",
             'constraints': "Freeze/1_2;",
+            'name': 'ethanol',
         }
         line = f"gaussian constr_opt HF -bs Def2SVP -f {self.struct('ethanol')} -n 1 --mem 1G --freeze 1 2"
         self.assertTrue(self.are_equivalent(args, line))
@@ -82,6 +84,7 @@ def test_freeze_angle(self):
             'nproc': 1,
             'mem': "1G",
             'constraints': "Freeze/3_2_4;",
+            'name': 'ethanol',
         }
         line = f"gaussian constr_opt HF -bs Def2SVP -f {self.struct('ethanol')} -n 1 --mem 1G --freeze 3 2 4"
         self.assertTrue(self.are_equivalent(args, line))
@@ -96,6 +99,7 @@ def test_freeze_dihedral(self):
             'nproc': 1,
             'mem': "1G",
             'constraints': "Freeze/6_3_1_2;",
+            'name': 'ethanol',
         }
         line = f"gaussian constr_opt HF -bs Def2SVP -f {self.struct('ethanol')} -n 1 --mem 1G --freeze 6 3 1 2"
         self.assertTrue(self.are_equivalent(args, line))
@@ -110,6 +114,7 @@ def test_scan_distance(self):
             'nproc': 1,
             'mem': "1G",
             'constraints': "Scan_2.0_1.0_10/1_2;",
+            'name': 'ethanol',
         }
         line = f"orca constr_opt HF -bs Def2SVP -f {self.struct('ethanol')} -n 1 --mem 1G --scan 1 2 --from 2.0 --to 1.0 --nsteps 10"
         self.assertTrue(self.are_equivalent(args, line))
@@ -124,6 +129,7 @@ def test_scan_distance_multiple(self):
             'nproc': 1,
             'mem': "1G",
             'constraints': "Scan_2.0_1.0_10/1_2;Scan_2.0_1.0_10/3_4;",
+            'name': 'ethanol',
         }
         line = f"orca constr_opt HF -bs Def2SVP -f {self.struct('ethanol')} -n 1 --mem 1G --scan 1 2 --from 2.0 --to 1.0 --nsteps 10 --scan 3 4 --from 2.0 --to 1.0 --nsteps 10"
         self.assertTrue(self.are_equivalent(args, line))
@@ -138,6 +144,7 @@ def test_scan_distance_multiple_no_from(self):
             'nproc': 1,
             'mem': "1G",
             'constraints': "Scan_2.0_1.0_10/1_2;Scan_2.0_1.0_10/3_4;",
+            'name': 'ethanol',
         }
         line = f"gaussian constr_opt HF -bs Def2SVP -f {self.struct('ethanol')} -n 1 --mem 1G --scan 1 2 --to 1.0 --nsteps 10 --scan 3 4 --to 1.0 --nsteps 10"
         self.assertTrue(self.are_equivalent(args, line))
@@ -152,6 +159,7 @@ def test_scan_distance_multiple_step(self):
             'nproc': 1,
             'mem': "1G",
             'constraints': "Scan_2.0_1.0_10/1_2;Scan_2.0_1.0_10/3_4;",
+            'name': 'ethanol',
         }
         line = f"orca constr_opt HF -bs Def2SVP -f {self.struct('ethanol')} -n 1 --mem 1G --scan 1 2 --from 2.0 --to 1.0 --step -0.1 --scan 3 4 --from 2.0 --to 1.0 --step -0.1"
         self.assertTrue(self.are_equivalent(args, line))
@@ -166,6 +174,7 @@ def test_scan_distance_step_wrong_sign(self):
             'nproc': 1,
             'mem': "1G",
             'constraints': "Scan_2.0_1.0_10/1_2;Scan_2.0_1.0_10/3_4;",
+            'name': 'ethanol',
         }
         line = f"orca constr_opt HF -bs Def2SVP -f {self.struct('ethanol')} -n 1 --mem 1G --scan 1 2 --from 2.0 --to 1.0 --step 0.1 --scan 3 4 --from 2.0 --to 1.0 --step 0.1"
         self.assertTrue(self.are_equivalent(args, line))
@@ -180,6 +189,7 @@ def test_scan_angle(self):
             'nproc': 1,
             'mem': "1G",
             'constraints': "Scan_2.0_1.0_10/1_2_3;",
+            'name': 'ethanol',
         }
         line = f"orca constr_opt HF -bs Def2SVP -f {self.struct('ethanol')} -n 1 --mem 1G --scan 1 2 3 --from 2.0 --to 1.0 --nsteps 10"
         self.assertTrue(self.are_equivalent(args, line))
@@ -194,6 +204,7 @@ def test_scan_dihedral(self):
             'nproc': 1,
             'mem': "1G",
             'constraints': "Scan_2.0_1.0_10/1_2_3_4;",
+            'name': 'ethanol',
         }
         line = f"orca constr_opt HF -bs Def2SVP -f {self.struct('ethanol')} -n 1 --mem 1G --scan 1 2 3 4 --from 2.0 --to 1.0 --nsteps 10"
         self.assertTrue(self.are_equivalent(args, line))

diff --git a/ccinput/wrapper.py b/ccinput/wrapper.py
@@ -171,6 +171,10 @@ def cmd():
         print(inp)
 
 def get_input_from_args(args):
+    if args.name == "calc" and args.file:
+        _name = os.path.basename(args.file).split('.')[0]
+    else:
+        _name = args.name
     try:
         inp = gen_input(software=args.software, type=args.type, method=args.method,
                 basis_set=args.basis_set, solvent=args.solvent,
@@ -182,7 +186,7 @@ def get_input_from_args(args):
                 custom_basis_sets=args.custom_basis_sets, xyz=args.xyz, file=args.file,
                 constraints=args.constraints, nproc=args.nproc, mem=args.mem,
                 charge=args.charge, multiplicity=args.mult, d3=args.d3, d3bj=args.d3bj,
-                aux_name=args.aux_name, name=args.name, header=args.header)
+                aux_name=args.aux_name, name=_name, header=args.header)
     except CCInputException as e:
         print(f"*** {str(e)} ***")
         return