efp: opts case insensitivity

MolSSI · Sep 3, 2019 · f36fbef · f36fbef
1 parent 6325fd4
commit f36fbef
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Showing 3 changed files with 12 additions and 26 deletions.
diff --git a/qcengine/programs/pylibefp.py b/qcengine/programs/pylibefp.py
@@ -68,31 +68,27 @@ def compute(self, input_model: 'ResultInput', config: 'JobConfig') -> 'Result':
         input_data["success"] = False
         input_data["return_output"] = True
 
-        import pylibefp
-        efpobj = pylibefp.core.efp()
-
         # initialize EFP fragments
-        efp_extras = input_model.molecule.extras['efp_molecule']['extras']
-        efpobj.add_potential(efp_extras['fragment_files'])
-        efpobj.add_fragment(efp_extras['fragment_files'])
-        for ifr, (hint_type, geom_hint) in enumerate(zip(efp_extras['hint_types'], efp_extras['geom_hints'])):
-            efpobj.set_frag_coordinates(ifr, hint_type, geom_hint)
-        efpobj.prepare()
+        import pylibefp
+        # fix units when parsing efp string
+        efpobj = pylibefp.from_dict({**input_model.molecule.extras['efp_molecule']['extras'], 'units':'Bohr'})
 
         # print efp geom in [A]
         print(efpobj.banner())
         print(efpobj.geometry_summary(units_to_bohr=qcel.constants.bohr2angstroms))
 
         if input_model.model.method != 'efpefp':
-            raise InputError
+            raise InputError(f"Method not efpefp: {input_model.model.method}")
 
         # set keywords
+        # * make keywords keys case insensitive
         # * label changes the accepted names of the keywords (xr vs. exch)
         # * append changes the defaults upon which they act (off for libefp vs. on for psi)
-        keywords_label = input_model.keywords.pop('keywords_label', 'libefp')
-        results_label = input_model.keywords.pop('results_label', 'libefp')
+        opts = {k.lower(): v for k, v in input_model.keywords.items()}
+        keywords_label = opts.pop('keywords_label', 'libefp').lower()
+        results_label = opts.pop('results_label', 'libefp').lower()
         try:
-            efpobj.set_opts(input_model.keywords, label=keywords_label, append=keywords_label)
+            efpobj.set_opts(opts, label=keywords_label, append=keywords_label)
         except pylibefp.EFPSyntaxError as e:
             raise InputError(e.message)
 

diff --git a/qcengine/programs/tests/test_dftd3_mp2d.py b/qcengine/programs/tests/test_dftd3_mp2d.py
@@ -889,8 +889,7 @@ def test_dftd3__run_dftd3__3body(inp, subjects, request):
         },
         'keywords': {},
     }
-    jrec = qcng.compute(resinp, 'dftd3', raise_error=True)
-    jrec = jrec.dict()
+    jrec = qcng.compute(resinp, 'dftd3', raise_error=True, return_dict=True)
 
     assert len(jrec['extras']['qcvars']) == 8
 

diff --git a/qcengine/programs/tests/test_pylibefp.py b/qcengine/programs/tests/test_pylibefp.py
@@ -218,7 +218,8 @@ def test_total_1a(system_1, keywords_label, results_label):
         })
     elif keywords_label == 'psi':
         resi['keywords'].update({
-            'disp_damping': 'tt',
+            'DISP_DAMPING': 'TT',
+            'DISP': True,
         })
 
     res = qcng.compute(resi, 'pylibefp', raise_error=True, return_dict=False)
@@ -270,13 +271,3 @@ def test_opts_fail_1(keywords, errmsg, system_1):
         qcng.compute(resi, 'pylibefp', raise_error=True, return_dict=False)
 
     assert errmsg in str(e.value)
-
-
-"""
-start by generating various halogenated benzenes
-opt by b3lyp
-run makefp to generate those files
-run them in dimers in libefp
-run them in dimers in sapt for reference
-upload to qca
-"""