nexus: add rmg simulation class

nexus/lib/nexus.py

@@ -46,6 +46,7 @@ from vasp    import Vasp   , VaspInput   , VaspAnalyzer   , generate_vasp_input
 from qmcpack import Qmcpack, QmcpackInput, QmcpackAnalyzer, generate_qmcpack_input, generate_qmcpack
 from quantum_package import QuantumPackage,QuantumPackageInput,QuantumPackageAnalyzer,generate_quantum_package_input,generate_quantum_package
 from pyscf_sim import Pyscf, PyscfInput, PyscfAnalyzer, generate_pyscf_input, generate_pyscf
+from rmg import Rmg, RmgInput, RmgAnalyzer, generate_rmg_input, generate_rmg
 
 from qmcpack_converters import Pw2qmcpack , Pw2qmcpackInput , Pw2qmcpackAnalyzer , generate_pw2qmcpack_input , generate_pw2qmcpack
 from qmcpack_converters import Convert4qmc, Convert4qmcInput, Convert4qmcAnalyzer, generate_convert4qmc_input, generate_convert4qmc

nexus/lib/rmg.py

@@ -0,0 +1,69 @@
+##################################################################
+##  (c) Copyright 2020-  by Jaron T. Krogel                     ##
+##################################################################
+
+
+from simulation import Simulation
+from rmg_input import RmgInput,generate_rmg_input
+from rmg_analyzer import RmgAnalyzer
+
+
+
+class Rmg(Simulation):
+    input_type             = RmgInput
+    analyzer_type          = RmgAnalyzer
+    generic_identifier     = 'rmg'
+    application            = 'rmg-cpu' 
+    application_properties = set(['serial','mpi'])
+    application_results    = set([''])
+
+
+    def check_result(self,result_name,sim):
+        calculating_result = False
+        return calculating_result
+    #end def check_result
+
+
+    def get_result(self,result_name,sim):
+        result = None
+        self.error('Ability to get result '+result_name+' has not been implemented.')
+        return result
+    #end def get_result
+
+
+    def incorporate_result(self,result_name,result,sim):
+        self.error('ability to incorporate result '+result_name+' has not been implemented')
+    #end def incorporate_result
+
+
+    def app_command(self):
+        return self.app_name
+    #end def app_command
+
+
+    def check_sim_status(self):
+        # assume all is well
+        self.succeeded = True
+        self.failed    = False
+        self.finished  = self.job.finished
+    #end def check_sim_status
+
+
+    def get_output_files(self): # returns list of output files to save
+        return []
+    #end def get_output_files
+#end class Rmg
+
+
+
+
+def generate_rmg(**kwargs):
+    sim_args,inp_args = Rmg.separate_inputs(kwargs)
+
+    if not 'input' in sim_args:
+        sim_args.input = generate_rmg_input(**inp_args)
+    #end if
+    rmg = Rmg(**sim_args)
+
+    return rmg
+#end def generate_rmg

nexus/lib/rmg_analyzer.py

@@ -0,0 +1,10 @@
+##################################################################
+##  (c) Copyright 2020-  by Jaron T. Krogel                     ##
+##################################################################
+
+from simulation import NullSimulationAnalyzer
+
+
+class RmgAnalyzer(NullSimulationAnalyzer):
+    None
+#end class RmgAnalyzer