Introduce new parameter 'ham_name', to declare which hamiltonian to use. This...

Introduce new parameter 'ham_name', to declare which hamiltonian to use. This also replaces 'Executable'.

.gitlab-ci.yml

@@ -12,7 +12,7 @@ types:
       - apt-get update && apt-get install -y pylint3 python3-numpy python3-colorama git
       - pylint3 -E Run.py default_variables.py py_alf.py
       - git clone https://gitlab-ci-token:${CI_JOB_TOKEN}@git.physik.uni-wuerzburg.de/ALF/ALF.git
-      - ./Run.py -RT --alfdir ./ALF --config "GNU noMPI" --branch_R master --executable_T Examples --executable_R Examples
+      - ./Run.py -RT --alfdir ./ALF --config "GNU noMPI" --branch_R master --ham_name_R Examples
 
 
 Test_Buster:

Run.py

@@ -24,6 +24,9 @@ if __name__ == "__main__":
     parser.add_argument(
         '--alfdir', required=True,
         help="Path to ALF directory")
+    parser.add_argument(
+        '--ham_name_R', required=True,
+        help='Name of hamiltonian')
     parser.add_argument(
         '-R', action='store_true',
         help='Do a run')
@@ -40,11 +43,8 @@ if __name__ == "__main__":
         '--config', default='GNU noMPI',
         help='Will run ./configure.sh CONFIG       (default: GNU noMPI)')
     parser.add_argument(
-        '--executable_R',
-        help='Name of  ref executable.             (default: <Model>.out)')
-    parser.add_argument(
-        '--executable_T',
-        help='Name of test executable.             (default: <Model>.out)')
+        '--ham_name_T',
+        help='Name of test hamiltonian             (default: ham_name_R)')
     parser.add_argument(
         '--mpi', default=False,
         help='mpi run                              (default: False)')
@@ -52,7 +52,6 @@ if __name__ == "__main__":
         '--n_mpi', default=4,
         help='number of mpi processes              (default: 4)')
 
-
     args = parser.parse_args()
 
     do_R = args.R
@@ -61,8 +60,11 @@ if __name__ == "__main__":
     branch_R = args.branch_R
     branch_T = args.branch_T
     config = args.config
-    executable_R = args.executable_R
-    executable_T = args.executable_T
+    ham_name_R = args.ham_name_R
+    if args.ham_name_T is not None:
+        ham_name_T = args.ham_name_T
+    else:
+        ham_name_T = args.ham_name_R
     mpi = args.mpi
     n_mpi = args.n_mpi
 
@@ -76,8 +78,7 @@ if __name__ == "__main__":
         sim_dict = json.loads(sim, object_pairs_hook=OrderedDict)
         if do_R:
             print('do R')
-            sim_R = Simulation(sim_dict, alf_dir,
-                               executable=executable_R,
+            sim_R = Simulation(ham_name_R, sim_dict, alf_dir,
                                config=config,
                                branch=branch_R, mpi=mpi, n_mpi=n_mpi)
             sim_R.compile(model=executable_R)
@@ -86,7 +87,7 @@ if __name__ == "__main__":
             obs_R = sim_R.get_obs()
         if do_T:
             print('do T')
-            sim_T = Simulation(sim_dict, alf_dir,
+            sim_T = Simulation(ham_name_T, sim_dict, alf_dir,
                                executable=executable_T,
                                config=config,
                                branch=branch_T, mpi=mpi, n_mpi=n_mpi)

py_alf.py

@@ -34,10 +34,11 @@ class Simulation:
     Provides functions for preparing, running, and postprocessing a simulation.
     """
 
-    def __init__(self, sim_dict, alf_dir='./ALF', **kwargs):
+    def __init__(self, ham_name, sim_dict, alf_dir='./ALF', **kwargs):
         """Initialize the Simulation object.
 
         Required argument:
+        ham_name -- Name of the hamiltonian
         sim_dict -- Dictionary specfying parameters owerwriting defaults.
                     Can be a list of dictionaries to enable parallel tempering.
 
@@ -47,8 +48,6 @@ class Simulation:
                    fetched from a server.
         sim_dir -- Directory in which the Monte Carlo will be run.
                    If not specified, sim_dir will be generated from sim_dict.
-        executable -- Name of ALF executable to run.
-                      If not specified, executable will be the model name.
         config -- Arguments to hand over to configure script prior to compiling
                   or running ALF (default: 'GNU noMPI')
         branch -- If specified, this will be checked out, prior to compilation.
@@ -56,11 +55,12 @@ class Simulation:
         n_mpi  -- Number of MPI processes
         n_omp  -- Number of OpenMP threads per process
         """
+        self.ham_name = ham_name
         self.sim_dict = sim_dict
         self.alf_dir = os.path.abspath(os.path.expanduser(alf_dir))
         self.sim_dir = os.path.abspath(os.path.expanduser(
-            kwargs.pop("sim_dir", directory_name(sim_dict))))
-        self.executable = kwargs.pop("executable", sim_dict['Model'])
+            kwargs.pop("sim_dir", directory_name(ham_name, sim_dict))))
+        # self.executable = kwargs.pop("executable", sim_dict['Model'])
         self.config = kwargs.pop('config', 'GNU NOMPI').upper()
         self.branch = kwargs.pop('branch', None)
         self.mpi = kwargs.pop("mpi", False)
@@ -86,9 +86,9 @@ class Simulation:
         if self.tempering and 'TEMPERING' not in self.config:
             self.config += ' TEMPERING'
 
-    def compile(self, model='all'):
+    def compile(self, target='all'):
         """Compiles ALF. Clones a new repository if alf_dir does not exist."""
-        compile_alf(self.alf_dir, self.branch, self.config, model)
+        compile_alf(self.alf_dir, self.branch, self.config, target)
 
     def run(self):
         """Prepares simulation directory and runs ALF."""
@@ -103,7 +103,7 @@ class Simulation:
 
         env = getenv(self.config, self.alf_dir)
         env['OMP_NUM_THREADS'] = str(self.n_omp)
-        executable = os.path.join(self.alf_dir, 'Prog', self.executable+'.out')
+        executable = os.path.join(self.alf_dir, 'Prog', self.ham_name+'.out')
         with cd(self.sim_dir):
             print('Run {}'.format(executable))
             try:
@@ -182,13 +182,13 @@ def write_parameters(params):
             file.write("/\n\n")
 
 
-def directory_name(sim_dict):
+def directory_name(ham_name, sim_dict):
     """Returns name of directory for simulations, given a set of simulation
     parameters.
 
     TODO: Automatically generate a list of all parameters to use.
     """
-    dirname = ''
+    dirname = '{}_'.format(ham_name)
     if isinstance(sim_dict, list):
         sim_dict = sim_dict[0]
         dirname = 'temper_'
@@ -249,7 +249,7 @@ def getenv(config, alf_dir='.'):
     return env
 
 
-def compile_alf(alf_dir='ALF', branch=None, config='GNU noMPI', model='all',
+def compile_alf(alf_dir='ALF', branch=None, config='GNU noMPI', target='all',
                 url='git@git.physik.uni-wuerzburg.de:ALF/ALF.git'):
     """Compile ALF. Clone a new repository if alf_dir does not exist."""
 
@@ -273,7 +273,7 @@ def compile_alf(alf_dir='ALF', branch=None, config='GNU noMPI', model='all',
         print('Compiling ALF...')
         subprocess.run(['make', 'clean'], check=True, env=env)
         subprocess.run(['make', 'ana'], check=True, env=env)
-        subprocess.run(['make', model], check=True, env=env)
+        subprocess.run(['make', target], check=True, env=env)
 
 
 def out_to_in(verbose=False):