Merge pull request #231 from inseonglee/gamess_ssr

Gamess SSR interface

Author: skmin-lab

src/qm/__init__.py

@@ -1,6 +1,7 @@
 from qm import dftbplus
 from qm import terachem
 from qm import molpro
+from qm import gamess
 from qm import gaussian09
 from qm import turbomole
 from qm import columbus

src/qm/gamess/__init__.py

@@ -0,0 +1 @@
+from .ssr import SSR

src/qm/gamess/gamess.py

@@ -0,0 +1,42 @@
+from __future__ import division
+from qm.qm_calculator import QM_calculator
+from misc import call_name
+import os
+
+class GAMESS(QM_calculator):
+    """ Class for common parts of GAMESS
+
+        :param string basis_set: Basis set information
+        :param string memory: Allocatable memory in the calculations
+        :param string qm_path: Path for QM binary
+        :param integer nthreads: Number of threads in the calculations
+        :param string version: Version of GAMESS, check $VERNO
+    """
+    def __init__(self, basis_set, memory, qm_path, nthreads, version):
+        # Save name of QM calculator and its method
+        super().__init__()
+
+        # Initialize GAMESS common variables
+        self.basis_set = basis_set
+
+        self.memory = memory
+        self.qm_path = qm_path
+        if (not os.path.isdir(self.qm_path)):
+            error_message = "Directory for GAMESS binary not found!"
+            error_vars = f"qm_path = {self.qm_path}"
+            raise FileNotFoundError (f"( {self.qm_method}.{call_name()} ) {error_message} ( {error_vars} )")
+
+        self.nthreads = nthreads
+        self.version = version
+
+        if (isinstance(self.version, str)):
+            if not (self.version in ["00"]):
+                error_message = "Other versions not implemented!"
+                error_vars = f"version = {self.version}"
+                raise ValueError (f"( {self.qm_method}.{call_name()} ) {error_message} ( {error_vars} )")
+        else:
+            error_message = "Type of version must be string!"
+            error_vars = f"version = {self.version}"
+            raise TypeError (f"( {self.qm_method}.{call_name()} ) {error_message} ( {error_vars} )")
+
+