Added a skeleton for NWChem support

ccinput/packages/nwchem.py

@@ -0,0 +1,97 @@
+import basis_set_exchange
+import numpy as np
+
+from ccinput.utilities import (
+    get_method,
+    get_solvent,
+    get_basis_set,
+    clean_xyz,
+    get_distance,
+    get_angle,
+    get_dihedral,
+    get_npxyz,
+)
+from ccinput.constants import CalcType, ATOMIC_NUMBER, LOWERCASE_ATOMIC_SYMBOLS
+from ccinput.exceptions import InvalidParameter, ImpossibleCalculation
+
+
+class NWChemCalculation:
+    TEMPLATE = """start {}
+    geometry units angstroms
+    {}
+    end
+    task {}
+    """
+
+    CALC_TYPES = [
+        # CalcType.SP,
+        # CalcType.OPT,
+        # CalcType.CONSTR_OPT,
+        # CalcType.FREQ,
+        # CalcType.TS,
+        # CalcType.OPTFREQ,
+    ]
+
+    def __init__(self, calc):
+        self.calc = calc
+        self.has_scan = False
+        self.appendix = []
+        self.command_line = ""
+
+        self.commands = {}
+        self.solvation_radii = {}
+
+        self.confirmed_specifications = ""
+        self.xyz_structure = ""
+        self.input_file = ""
+
+        if self.calc.type not in self.KEYWORDS:
+            raise ImpossibleCalculation(
+                f"NWChem does not support calculations of type {self.calc.type}"
+            )
+
+        self.handle_specifications()
+        self.handle_command()
+        self.handle_xyz()
+
+        self.handle_solvation()
+
+        self.create_input_file()
+
+    def clean(self, s):
+        WHITELIST = set(
+            "0123456789abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ/()=-,. "
+        )
+        return "".join([c for c in s if c in WHITELIST])
+
+    def add_option(self, key, option):
+        _option = option.strip()
+        if key in self.commands:
+            if _option not in self.commands[key]:
+                self.commands[key].append(_option)
+        else:
+            self.commands[key] = [_option]
+
+    def add_options(self, key, options):
+        for option in options:
+            self.add_option(key, option)
+
+    def handle_specifications(self):
+        return
+
+    def handle_command(self):
+        return
+
+    def handle_xyz(self):
+        lines = [i + "\n" for i in clean_xyz(self.calc.xyz).split("\n") if i != ""]
+        self.xyz_structure = "".join(lines)
+
+    def handle_solvation(self):
+        return
+
+    def create_input_file(self):
+        return
+
+    @property
+    def output(self):
+        return self.input_file

ccinput/wrapper.py

@@ -5,6 +5,7 @@
 from ccinput.__init__ import __version__
 from ccinput.packages.gaussian import GaussianCalculation
 from ccinput.packages.orca import OrcaCalculation
+from ccinput.packages.nwchem import NWChemCalculation
 from ccinput.packages.xtb import XtbCalculation
 from ccinput.drivers.pysis import PysisDriver
 
@@ -35,6 +36,7 @@
 SOFTWARE_CLASSES = {
     "gaussian": GaussianCalculation,
     "orca": OrcaCalculation,
+    "nwchem": NWChemCalculation,
     "xtb": XtbCalculation,
     "pysis": PysisDriver,
     "pysisyphus": PysisDriver,