running Madness with QCengine

devtools/scripts/conda_env.py

@@ -4,10 +4,10 @@
 import subprocess as sp
 
 # Args
-parser = argparse.ArgumentParser(description='Creates a conda environment from file for a given Python version.')
-parser.add_argument('-n', '--name', type=str, nargs=1, help='The name of the created Python environment')
-parser.add_argument('-p', '--python', type=str, nargs=1, help='The version of the created Python environment')
-parser.add_argument('conda_file', nargs='*', help='The file for the created Python environment')
+parser = argparse.ArgumentParser(description="Creates a conda environment from file for a given Python version.")
+parser.add_argument("-n", "--name", type=str, nargs=1, help="The name of the created Python environment")
+parser.add_argument("-p", "--python", type=str, nargs=1, help="The version of the created Python environment")
+parser.add_argument("conda_file", nargs="*", help="The file for the created Python environment")
 
 args = parser.parse_args()
 

examples/terachem_pbs.py

@@ -22,4 +22,4 @@
     model={"method": "pbe0", "basis": "6-31g"},
 )
 ret = prog.compute(inp)
-print(ret)
+print(ret)

qcengine/config.py

@@ -37,7 +37,7 @@ def get_global(key: Optional[str] = None) -> Union[str, Dict[str, Any]]:
     if _global_values is None:
         _global_values = {}
         _global_values["hostname"] = socket.gethostname()
-        _global_values["memory"] = round(psutil.virtual_memory().available / (1024**3), 3)
+        _global_values["memory"] = round(psutil.virtual_memory().available / (1024 ** 3), 3)
         _global_values["username"] = getpass.getuser()
 
         # Work through VMs and logical cores.

qcengine/programs/base.py

@@ -17,6 +17,7 @@
 from .mp2d import MP2DHarness
 from .mrchem import MRChemHarness
 from .nwchem import NWChemHarness
+from .madness import MadnessHarness
 from .openmm import OpenMMHarness
 from .psi4 import Psi4Harness
 from .qchem import QChemHarness
@@ -108,6 +109,7 @@ def list_available_programs() -> Set[str]:
 register_program(CFOURHarness())
 register_program(EntosHarness())  # Duplicate of Qcore harness to transition the namespace, to be deprecated
 register_program(GAMESSHarness())
+register_program(MadnessHarness())
 register_program(MRChemHarness())
 register_program(MolproHarness())
 register_program(NWChemHarness())

qcengine/programs/cfour/runner.py

@@ -90,7 +90,7 @@ def build_input(
 
         # Handle memory
         # for cfour, [GiB] --> [QW]
-        opts["memory_size"] = int(config.memory * (1024**3) / 8)
+        opts["memory_size"] = int(config.memory * (1024 ** 3) / 8)
         opts["mem_unit"] = "integerwords"
 
         # Handle molecule

qcengine/programs/gamess/runner.py

@@ -119,7 +119,7 @@ def build_input(
         # * docs on mwords: "This is given in units of 1,000,000 words (as opposed to 1024*1024 words)"
         # * docs: "the memory required on each processor core for a run using p cores is therefore MEMDDI/p + MWORDS."
         # * int() rounds down
-        mwords_total = int(config.memory * (1024**3) / 8e6)
+        mwords_total = int(config.memory * (1024 ** 3) / 8e6)
 
         for mem_frac_replicated in (1, 0.5, 0.1, 0.75):
             mwords, memddi = self._partition(mwords_total, mem_frac_replicated, config.ncores)

qcengine/programs/madness/__init__.py

@@ -0,0 +1 @@
+from .runner import MadnessHarness

qcengine/programs/madness/germinate.py

@@ -0,0 +1,141 @@
+from typing import Any, Dict, Tuple
+
+from qcengine.exceptions import InputError
+
+# List of XC functionals known to NWChem
+_xc_functionals = [
+    "hf",
+    "lda",
+    "acm",
+    "b3lyp",
+    "beckehandh",
+    "pbe0",
+    "becke97",
+    "becke97-1",
+    "becke97-2",
+    "becke97-3",
+    "becke97-d",
+    "becke98",
+    "hcth",
+    "hcth120",
+    "hcth147",
+    "hcth407",
+    "becke97gga1",
+    "hcth407p",
+    "mpw91",
+    "mpw1k",
+    "xft97",
+    "cft97",
+    "ft97",
+    "op",
+    "bop",
+    "pbeop",
+    "xpkzb99",
+    "cpkzb99",
+    "xtpss03",
+    "ctpss03",
+    "xctpssh",
+    "b1b95",
+    "bb1k",
+    "mpw1b95",
+    "mpwb1k",
+    "pw6b95",
+    "pwb6k",
+    "m05",
+    "m05-2x",
+    "vs98",
+    "m06",
+    "m06-hf",
+    "m06-L",
+    "m06-2x",
+    "HFexch",
+    "becke88",
+    "xperdew91",
+    "xpbe96",
+    "gill96",
+    "lyp",
+    "perdew81",
+    "perdew86",
+    "perdew91",
+    "cpbe96",
+    "pw91lda",
+    "slater",
+    "vwn_1",
+    "vwn_2",
+    "vwn_3",
+    "vwn_4",
+    "vwn_5",
+    "vwn_1_rpa",
+    "xtpss03",
+    "ctpss03",
+    "bc95",
+    "xpw6b95",
+    "xpwb6k",
+    "xm05",
+    "xm05-2x",
+    "cpw6b95",
+    "cpwb6k",
+    "cm05",
+    "cm05-2x",
+    "xvs98",
+    "cvs98",
+    "xm06-L",
+    "xm06-hf",
+    "xm06",
+    "xm06-2x",
+    "cm06-L",
+    "cm06-hf",
+    "cm06",
+    "cm06-2x",
+]
+
+
+# def muster_modelchem(method: str, derint: int, use_tce: bool) -> Tuple[str, Dict[str, Any]]:
+def muster_modelchem(
+    method: str,
+    derint: int,
+) -> Tuple[str, Dict[str, Any]]:
+    """Converts the QC method into MADNESS keywords
+    Options include energy calculation with moldft
+    Geometry optimiazation with moldft
+    propreties calculation with molresponse...runs moldft then molresponse
+
+    Args:
+       method (str): Name of the QC method to use
+       derint (str): Index of the run type
+    Returns:
+       (str): Task command for MADNESS
+       (dict): Any options for MADNESS
+    """
+
+    # Standardize the method name
+    method = method.lower()
+
+    opts = {}
+
+    # Map the run type to
+    # runtyp = {"energy": "energy", "gradient": "gradient", "hessian": "hessian", "properties": "property"}[derint]
+    runtyp = {"energy": "energy", "optimization": "gopt", "hessian": "hessian", "properties": "molresponse"}[derint]
+
+    # Write out the theory directive
+    if runtyp == "energy":
+        if method == "optimization":
+            opts["dft__gopt"] = True
+        elif method.split()[0] in _xc_functionals:
+            opts["dft__xc"] = method
+        else:
+            raise InputError(f"Method not recognized: {method}")
+        mdccmd = f""
+    elif runtyp == "molresponse":
+        if method.split()[0] in _xc_functionals:
+            opts["dft__xc"] = method
+            opts["response__xc"] = method
+            opts["response__archive"] = "restartdata"
+        else:
+            raise InputError(f"Method not recognized: {method}")
+        mdccmd = f"response"  ## we will split the options with the word response later
+
+    ## all we have to do is add options to the dft block in order to change the run type
+    ## default in energy
+    # do nothing
+    return mdccmd, opts