Add some files to past unit tests and update recharge study DB files

Author: leeping

devtools/conda-envs/test_env.yaml

@@ -27,6 +27,6 @@ dependencies:
   - openff-toolkit >=0.18.0
   - openff-interchange >=0.5.1
   - openff-evaluator-base >= 0.5.3
-  # - openff-recharge
+  - openff-recharge
   # - openeye-toolkits (Don't have a license file to use with GH Actions.)
-  - pint <0.25
+  - pint <0.25

src/recharge_io.py

@@ -17,7 +17,7 @@
 from forcebalance.target import Target
 
 try:
-    from openff.recharge.charges import ChargeSettings
+    from openff.recharge.charges.qc import QCChargeSettings
     from openff.recharge.esp.storage import MoleculeESPStore
     from openff.recharge.optimize import ElectricFieldObjective, ESPObjective # ElectricFieldOptimization, ESPOptimization
     from openff.recharge.charges.bcc import BCCCollection
@@ -131,7 +131,7 @@ def _initialize(self):
         )
 
         # TODO: Currently only AM1 is supported by the SMIRNOFF handler.
-        charge_settings = ChargeSettings(theory="am1", symmetrize=True, optimize=True)
+        charge_settings = QCChargeSettings(theory="am1", symmetrize=True, optimize=True)
 
         # Pre-calculate the expensive operations which are needed to evaluate the
         # objective function, but do not depend on the current parameters.

src/tests/files/forcefield/spce36a.xml

@@ -0,0 +1,35 @@
+<ForceField>
+ <AtomTypes>
+  <Type name="tip4p-O" class="OW" element="O" mass="15.99943"/>
+  <Type name="tip4p-H" class="HW" element="H" mass="1.007947"/>
+  <Type name="tip4p-M" class="MW" mass="0"/>
+  <Type name="tip4p-L" class="LW" mass="0"/>
+ </AtomTypes>
+ <Residues>
+  <Residue name="HOH">
+   <Atom name="O" type="tip4p-O"/>
+   <Atom name="H1" type="tip4p-H"/>
+   <Atom name="H2" type="tip4p-H"/>
+   <Atom name="M" type="tip4p-M"/>
+   <Atom name="L1" type="tip4p-L"/>
+   <Atom name="L2" type="tip4p-L"/>
+   <VirtualSite type="average3" index="3" atom1="0" atom2="1" atom3="2" weight1="1.023787149847e+00" weight2="-1.189357492343e-02" weight3="-1.189357492343e-02" parameterize="weight1" parameter_eval="weight2=0.5*(1.0-PARM['VirtualSite/weight1/HOH-3']), weight3=0.5*(1.0-PARM['VirtualSite/weight1/HOH-3'])"/>
+   <VirtualSite type="average2" index="4" atom1="0" atom2="1" weight1="-5.235784773271e-03" weight2="1.005235784773e+00" parameterize="weight1" parameter_eval="weight2=1.0-PARM['VirtualSite/weight1/HOH-4']"/>
+   <VirtualSite type="average2" index="5" atom1="0" atom2="2" weight1="-5.235784773271e-03" weight2="1.005235784773e+00" parameter_eval="weight1=PARM['VirtualSite/weight1/HOH-4'], weight2=1.0-PARM['VirtualSite/weight1/HOH-4']"/>
+   <Bond from="0" to="1"/>
+   <Bond from="0" to="2"/>
+  </Residue>
+ </Residues>
+ <HarmonicBondForce>
+  <Bond class1="OW" class2="HW" length="0.1" k="462750.4"/>
+ </HarmonicBondForce>
+ <HarmonicAngleForce>
+  <Angle class1="HW" class2="OW" class3="HW" angle="1.9106119321581925" k="836.8"/>
+ </HarmonicAngleForce>
+ <NonbondedForce coulomb14scale="0.833333" lj14scale="0.5">
+  <Atom type="tip4p-O" charge="0" sigma="1" epsilon="0"/>
+  <Atom type="tip4p-H" charge="0" sigma="1" epsilon="0"/>
+  <Atom type="tip4p-L" charge="4.234447011332e-01" sigma="1" epsilon="0" parameterize="charge"/>
+  <Atom type="tip4p-M" charge="-8.468894022664e-01" sigma="3.178132992662e-01" epsilon="6.518502969140e-01" parameterize="sigma, epsilon" parameter_eval="charge=-2.0*PARM['Atom/charge/tip4p-L']"/>
+ </NonbondedForce>
+</ForceField>