Merge pull request #653 from rkingsbury/qcinput-vdw

support van_der_waals QChem section in write_input

Author: itsduowang

atomate/qchem/drones.py

@@ -164,6 +164,8 @@ def generate_doc(self, dir_name, qcinput_files, qcoutput_files, multirun):
                 d["orig"]["pcm"] = orig_input.pcm
                 d["orig"]["solvent"] = orig_input.solvent
                 d["orig"]["smx"] = orig_input.smx
+                d["orig"]["vdw_mode"] = orig_input.vdw_mode
+                d["orig"]["van_der_waals"] = orig_input.van_der_waals
 
             if multirun:
                 d["calcs_reversed"] = self.process_qchem_multirun(
@@ -360,6 +362,8 @@ def process_qchemrun(dir_name, taskname, input_file, output_file):
         d["input"]["pcm"] = temp_input.pcm
         d["input"]["solvent"] = temp_input.solvent
         d["input"]["smx"] = temp_input.smx
+        d["input"]["vdw_mode"] = temp_input.vdw_mode
+        d["input"]["van_der_waals"] = temp_input.van_der_waals
         d["task"] = {"type": taskname, "name": taskname}
         return d
 
@@ -391,6 +395,8 @@ def process_qchem_multirun(dir_name, input_files, output_files):
                     d["input"]["pcm"] = multi_in[ii].pcm
                     d["input"]["solvent"] = multi_in[ii].solvent
                     d["input"]["smx"] = multi_in[ii].smx
+                    d["input"]["vdw_mode"] = multi_in[ii].vdw_mode
+                    d["input"]["van_der_waals"] = multi_in[ii].van_der_waals
                     d["task"] = {"type": key, "name": "calc" + str(ii)}
                     to_return.append(d)
             return to_return

atomate/qchem/firetasks/write_inputs.py

@@ -138,6 +138,7 @@ class WriteCustomInput(FiretaskBase):
         "opt",
         "pcm",
         "solvent",
+        "van_der_waals",
         "input_file",
         "write_to_dir",
     ]
@@ -181,8 +182,18 @@ def run_task(self, fw_spec):
         opt = self.get("opt", None)
         pcm = self.get("pcm", None)
         solvent = self.get("solvent", None)
-
-        qcin = QCInput(molecule=mol, rem=self["rem"], opt=opt, pcm=pcm, solvent=solvent)
+        vdw_mode = self.get("vdw_mode", "atomic")
+        van_der_waals = self.get("van_der_waals", None)
+
+        qcin = QCInput(
+            molecule=mol,
+            rem=self["rem"],
+            opt=opt,
+            pcm=pcm,
+            solvent=solvent,
+            van_der_waals=van_der_waals,
+            vdw_mode=vdw_mode,
+        )
         qcin.write_file(input_file)