- pysctheory: DM21 option

- parmed library import prints version
RagnarB83 · Oct 23, 2024 · f60fb53 · f60fb53
1 parent a24f92a
commit f60fb53
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Showing 2 changed files with 19 additions and 5 deletions.
diff --git a/ash/interfaces/interface_OpenMM.py b/ash/interfaces/interface_OpenMM.py
@@ -497,7 +497,7 @@ def __init__(self, printlevel=2, platform='CPU', numcores=1, topoforce=False, fo
             if self.printlevel > 0:
                 print("Reading OpenMM XML forcefield files and PDB file")
                 print("xmlfiles:", str(xmlfiles).strip("[]"))
-                if pdbfile == None:
+                if pdbfile is None:
                     print("Error:No pdbfile input provided")
                     ashexit()
             # This would be regular OpenMM Forcefield definition requiring XML file
@@ -5420,6 +5420,7 @@ def small_molecule_parameterizer(charge=None, xyzfile=None, pdbfile=None, molfil
         print("Problem importing parmed Python library")
         print("Parmed can be installed using pip: pip install parmed")
         ashexit()
+    print(f"Parmed version {parmed.__version__} imported")
     #OpenMMForcefields stuff
     try:
         import openff

diff --git a/ash/interfaces/interface_pyscf.py b/ash/interfaces/interface_pyscf.py
@@ -74,6 +74,14 @@ def __init__(self, printsetting=False, printlevel=2, numcores=1, label="pyscf",
             if scf_type == 'UHF':
                 print("Changing UHF to UKS")
                 scf_type='UKS'
+            if "dm21" in self.functional.lower():
+                print("A DM21-type functional selected. This requires DM21 installation")
+                try:
+                    import density_functional_approximation_dm21 as dm21
+                except ModuleNotFoundError as e:
+                    print("Error importing density_functional_approximation_dm21 library. Exiting")
+                    print("Make sure DM21 is installed in the Python environment. See https://github.com/google-deepmind/deepmind-research/tree/master/density_functional_approximation_dm21")
+                    ashexit()
         else:
             if scf_type == 'RKS' or scf_type == 'UKS':
                 print("Error: RKS/UKS chosen but no functional. Exiting")
@@ -2108,10 +2116,15 @@ def set_DF_mf_options(self,Grad=False):
 
     def set_DFT_options(self):
         if self.functional is not None:
-            #Setting functional
-            self.mf.xc = self.functional
-            #TODO: libxc vs. xcfun interface control here
-            #mf._numint.libxc = xcfun
+            #DM21
+            if "dm21" in self.functional.lower():
+                import density_functional_approximation_dm21 as dm21
+                self.mf._numint = dm21.NeuralNumInt(dm21.Functional.DM21)
+            else:
+                #Setting functional
+                self.mf.xc = self.functional
+                #TODO: libxc vs. xcfun interface control here
+                #mf._numint.libxc = xcfun
             #Grid setting
             self.mf.grids.level = self.gridlevel