qcarchive tag, protocol passing (#3013)

* initial qcarchive tag, protocol passing

* Update nitpick-exceptions

* Update CMakeLists.txt

* Update CMakeLists.txt

doc/sphinxman/source/nitpick-exceptions

@@ -16,6 +16,7 @@ py:class pydantic.utils.Representation
 py:class qcportal.client.FractalClient
 py:class qcportal.FractalClient
 py:class qcportal.PortalClient
+py:class qcelemental.models.results.AtomicResultProtocols
 
 ## numpy inherited docstrings
 #py:obj dtype

external/upstream/ddx/CMakeLists.txt

@@ -21,7 +21,7 @@ if(${ENABLE_ddx})
 
         ExternalProject_Add(ddx_external
             BUILD_ALWAYS 1
-            URL https://github.com/ddsolvation/ddX/archive/v0.4.2.tar.gz
+            URL https://github.com/ddsolvation/ddX/archive/v0.4.5.tar.gz
             CONFIGURE_COMMAND ""
             UPDATE_COMMAND ""
             BUILD_COMMAND ${Python_EXECUTABLE} setup.py build

external/upstream/libxc/CMakeLists.txt

@@ -19,7 +19,7 @@ else()
         # Default: use a stable release tarball of libxc. To use the
         # development version of libxc, instead, comment the URL line,
         # and uncomment the GIT lines.
-        URL https://gitlab.com/libxc/libxc/-/archive/6.1.0/libxc-6.1.0.tar.gz
+        URL https://gitlab.com/libxc/libxc/-/archive/6.2.2/libxc-6.2.2.tar.gz
         #GIT_REPOSITORY https://gitlab.com/libxc/libxc.git
         #GIT_TAG 5.1.5
         #UPDATE_COMMAND ""

psi4/driver/task_base.py

@@ -44,7 +44,7 @@
 
 import qcelemental as qcel
 from qcelemental.models import AtomicInput, AtomicResult, DriverEnum
-
+from qcelemental.models.results import AtomicResultProtocols
 qcel.models.molecule.GEOMETRY_NOISE = 13  # need more precision in geometries for high-res findif
 import qcengine as qcng
 
@@ -85,6 +85,10 @@ class AtomicComputer(BaseComputer):
     driver: DriverEnum = Field(..., description="The resulting type of computation: energy, gradient, hessian, properties."
         "Note for finite difference that this should be the target driver, not the means driver.")
     keywords: Dict[str, Any] = Field(default_factory=dict, description="The keywords to use in the computation.")
+    protocols: Optional[Union[AtomicResultProtocols, Dict[str, Any]]] = Field({"stdout": True}, description="Output modifications.")
+    tag: str = Field("*", description="The tags to pass along to compute managers.")
+    priority: str = Field(1, description="The priority of a Task; higher priority will be pulled first. {high:2, normal:1, low:0}")
+    owner_group: Optional[str] = Field(None, description="group in the chown sense.")
     computed: bool = Field(False, description="Whether quantum chemistry has been run on this task.")
     result: Any = Field(default_factory=dict, description=":py:class:`~qcelemental.models.AtomicResult` return.")
     result_id: Optional[str] = Field(None, description="The optional ID for the computation.")
@@ -115,9 +119,7 @@ def plan(self) -> AtomicInput:
                 "basis": self.basis
             },
             "keywords": self.keywords,
-            "protocols": {
-                "stdout": True,
-            },
+            "protocols": self.protocols,
             "extras": {
                 "psiapi": True,
                 "wfn_qcvars_only": True,
@@ -180,7 +182,10 @@ def compute(self, client: Optional["qcportal.client.FractalClient"] = None):
                     method=self.method,
                     basis=self.basis,
                     keywords=self.keywords,
-                    # protocols,
+                    protocols=self.protocols,
+                    tag=self.tag,
+                    priority=self.priority,
+                    owner_group=self.owner_group,
                 )
                 self.result_id = ids[0]
                 # NOTE: The following will re-run errored jobs by default
@@ -222,7 +227,8 @@ def compute(self, client: Optional["qcportal.client.FractalClient"] = None):
         core.set_output_file(gof, True)
         core.reopen_outfile()
         logger.debug(pp.pformat(self.result.dict()))
-        core.print_out(_drink_filter(self.result.dict()["stdout"]))
+        if stdout := self.result.dict()["stdout"]:
+            core.print_out(_drink_filter(stdout))
         self.computed = True
 
     def get_results(self, client: Optional["qcportal.FractalClient"] = None) -> AtomicResult:

tests/ddd-deriv/input.dat

@@ -17,31 +17,33 @@ molecule h2o {
 set basis cc-pVDZ
 ans = -76.0266327341067125
 
-energy('scf')
+largs = {"protocols": {"stdout": False}, "tag": "test1"}
+
+energy('scf', **largs)
 compare_values(ans, variable('SCF TOTAL ENERGY'), 6, 'SCF energy')  #TEST
 
-gradient('scf')
+gradient('scf', **largs)
 compare_values(ans, variable('SCF TOTAL ENERGY'), 6, 'SCF gradient')  #TEST
 
 if distributed:
-    plan = gradient('scf', dertype=0, return_plan=True)
+    plan = gradient('scf', dertype=0, return_plan=True, **largs)
     plan.compute(client)
     snowflake.await_results()
     plan.get_psi_results(client)
 else:
-    gradient('scf', dertype=0)
+    gradient('scf', dertype=0, **largs)
 compare_values(ans, variable('SCF TOTAL ENERGY'), 6, 'SCF gradient by energy')  #TEST
 
-hessian('scf')
+hessian('scf', **largs)
 compare_values(ans, variable('SCF TOTAL ENERGY'), 6, 'SCF hessian')  #TEST
 
 if distributed:
-    plan = hessian('scf', dertype=1, return_plan=True)
+    plan = hessian('scf', dertype=1, return_plan=True, **largs)
     plan.compute(client)
     snowflake.await_results()
     plan.get_psi_results(client)
 else:
-    hessian('scf', dertype=1)
+    hessian('scf', dertype=1, **largs)
 compare_values(ans, variable('SCF TOTAL ENERGY'), 6, 'SCF hessian by gradient')  #TEST
 
 #if distributed: