Test script for sprkkr/msspec cooperation.

tests/sprkkr/copper/Cu.py

@@ -0,0 +1,58 @@
+#!/usr/bin/env python
+import glob
+import logging
+import sys
+from msspec.calculator import MSSPEC
+from msspec.utils import get_atom_index
+from msspec.utils import hemispherical_cluster
+from msspec.utils import SPRKKRPotential
+from sprkkr.calculator import SPRKKR
+
+from ase.build import bulk
+
+
+logging.basicConfig(level=logging.DEBUG)
+logger = logging.getLogger(__name__)
+
+# Create a copper cell
+Cu = bulk('Cu')
+
+# ########## SPRKKR part
+if 'sprkkr' in sys.argv:
+    # create a SPRKKR calculator
+    calc = SPRKKR(label="Cu/Cu")
+
+    # attach the atoms to the calculator object
+    calc.set_atoms(Cu)
+
+    # Here is how to modify input file
+    # calc.input.control_section.set(DATASET="Fe", ADSI="SCF", POTFIL="Fe.pot")
+    # calc.input.tau_section.set(nktab=250)
+    # launch kkrscf
+    calc.get_potential_energy()
+
+    # calc2 = SPRKKR(label="Fe/Fe", task="phagen")
+    # calc2.set_atoms(Fe)
+    # calc2.input.control_section.set(POTFIL="Fe.pot_new")
+    # calc2.phagen()
+
+
+# ######### MsSpec part
+if 'msspec' in sys.argv:
+    nplanes = 3
+    cluster = hemispherical_cluster(Cu, planes=nplanes,
+                                    emitter_plane=nplanes-1)
+    cluster.absorber = get_atom_index(cluster, 0, 0, 0)
+
+    calc = MSSPEC(folder="calc")
+    calc.set_atoms(cluster)
+
+    pot = SPRKKRPotential(Cu, "Cu/Cu.pot", *glob.glob("Cu/*PHAGEN.pot"))
+    calc.tmatrix_parameters.potential = pot
+
+    data = calc.get_theta_scan(level='2p3/2')
+    data.view()
+
+if len(sys.argv) <= 1:
+    print("Please specify either 'sprkkr', 'msspec' keywords or both "
+          "of them on the command line")