undo gamess changes

MolSSI · Aug 8, 2023 · ff4ab30 · ff4ab30
1 parent 09b3e19
commit ff4ab30
Showing 1 changed file with 36 additions and 39 deletions.
diff --git a/qcengine/programs/gamess/runner.py b/qcengine/programs/gamess/runner.py
@@ -83,8 +83,6 @@ def compute(self, input_model: AtomicInput, config: "TaskConfig") -> AtomicResul
             dexe["outfiles"]["stderr"] = dexe["stderr"]
             dexe["outfiles"]["input"] = job_inputs["infiles"]["gamess.inp"]
             return self.parse_output(dexe["outfiles"], input_model)
-        else:
-            raise ValueError("QCEngine execution of GAMESS failed:\n\n" + str(dexe))
 
     def build_input(
         self, input_model: AtomicInput, config: "TaskConfig", template: Optional[str] = None
@@ -123,43 +121,42 @@ def build_input(
         # * int() rounds down
         mwords_total = int(config.memory * (1024**3) / 8e6)
 
-        if "system__mwords" not in opts:
-            for mem_frac_replicated in (1, 0.5, 0.1, 0.75):
-                mwords, memddi = self._partition(mwords_total, mem_frac_replicated, config.ncores)
-                # DEBUG print(f"loop {mwords_total=} {mem_frac_replicated=} {config.ncores=} -> repl: {mwords=} dist: {memddi=} -> percore={memddi/config.ncores + mwords} tot={memddi + config.ncores * mwords}\n")
-                trial_opts = copy.deepcopy(opts)
-                trial_opts["contrl__exetyp"] = "check"
-                trial_opts["system__parall"] = not (config.ncores == 1)
-                trial_opts["system__mwords"] = mwords
-                trial_opts["system__memddi"] = memddi
-                trial_inp = format_keywords(trial_opts) + molcmd
-                trial_gamessrec = {
-                    "infiles": {"trial_gamess.inp": trial_inp},
-                    "command": [which("rungms"), "trial_gamess"],
-                    "scratch_messy": False,
-                    "scratch_directory": config.scratch_directory,
-                }
-                success, dexe = self.execute(trial_gamessrec)
-
-                # TODO: switch to KnownError and better handle clobbering of user ncores
-                # when the "need serial exe" messages show up compared to mem messages isn't clear
-                # this would be a lot cleaner if there was a unique or list of memory error strings
-                # if (
-                #    ("ERROR: ONLY CCTYP=CCSD OR CCTYP=CCSD(T) CAN RUN IN PARALLEL." in dexe["stdout"])
-                #    or ("ERROR: ROHF'S CCTYP MUST BE CCSD OR CR-CCL, WITH SERIAL EXECUTION" in dexe["stdout"])
-                #    or ("CI PROGRAM CITYP=FSOCI    DOES NOT RUN IN PARALLEL." in dexe["stdout"])
-                # ):
-                #    print("RESTETTITNG TO 1")
-                #    config.ncores = 1
-                #    break
-                if "INPUT HAS AT LEAST ONE SPELLING OR LOGIC MISTAKE" in dexe["stdout"]:
-                    raise InputError(error_stamp(trial_inp, dexe["stdout"], dexe["stderr"]))
-                elif "EXECUTION OF GAMESS TERMINATED -ABNORMALLY-" in dexe["stdout"]:
-                    pass
-                else:
-                    opts["system__mwords"] = mwords
-                    opts["system__memddi"] = memddi
-                    break
+        for mem_frac_replicated in (1, 0.5, 0.1, 0.75):
+            mwords, memddi = self._partition(mwords_total, mem_frac_replicated, config.ncores)
+            # DEBUG print(f"loop {mwords_total=} {mem_frac_replicated=} {config.ncores=} -> repl: {mwords=} dist: {memddi=} -> percore={memddi/config.ncores + mwords} tot={memddi + config.ncores * mwords}\n")
+            trial_opts = copy.deepcopy(opts)
+            trial_opts["contrl__exetyp"] = "check"
+            trial_opts["system__parall"] = not (config.ncores == 1)
+            trial_opts["system__mwords"] = mwords
+            trial_opts["system__memddi"] = memddi
+            trial_inp = format_keywords(trial_opts) + molcmd
+            trial_gamessrec = {
+                "infiles": {"trial_gamess.inp": trial_inp},
+                "command": [which("rungms"), "trial_gamess"],
+                "scratch_messy": False,
+                "scratch_directory": config.scratch_directory,
+            }
+            success, dexe = self.execute(trial_gamessrec)
+
+            # TODO: switch to KnownError and better handle clobbering of user ncores
+            # when the "need serial exe" messages show up compared to mem messages isn't clear
+            # this would be a lot cleaner if there was a unique or list of memory error strings
+            # if (
+            #    ("ERROR: ONLY CCTYP=CCSD OR CCTYP=CCSD(T) CAN RUN IN PARALLEL." in dexe["stdout"])
+            #    or ("ERROR: ROHF'S CCTYP MUST BE CCSD OR CR-CCL, WITH SERIAL EXECUTION" in dexe["stdout"])
+            #    or ("CI PROGRAM CITYP=FSOCI    DOES NOT RUN IN PARALLEL." in dexe["stdout"])
+            # ):
+            #    print("RESTETTITNG TO 1")
+            #    config.ncores = 1
+            #    break
+            if "INPUT HAS AT LEAST ONE SPELLING OR LOGIC MISTAKE" in dexe["stdout"]:
+                raise InputError(error_stamp(trial_inp, dexe["stdout"], dexe["stderr"]))
+            elif "EXECUTION OF GAMESS TERMINATED -ABNORMALLY-" in dexe["stdout"]:
+                pass
+            else:
+                opts["system__mwords"] = mwords
+                opts["system__memddi"] = memddi
+                break
 
         # TODO: "semget errno=ENOSPC -- check system limit for sysv semaphores." `ipcs -l`, can fix if too many gamess tests run at once by config.ncores = 4