Merge pull request #105 from pyiron/function_access

Make MPI functions accessible for external scripts

Author: jan-janssen

pylammpsmpi/mpi/lmpmpi.py

@@ -42,14 +42,8 @@
     # taken directly from atom.cpp -> extract()
 }
 
-# Lammps executable
-args = ["-screen", "none"]
-if len(sys.argv) > 3:
-    args.extend(sys.argv[3:])
-job = lammps(cmdargs=args)
 
-
-def extract_compute(funct_args):
+def extract_compute(job, funct_args):
     def convert_data(val, type, length, width):
         data = []
         if type == 2:
@@ -88,42 +82,42 @@ def convert_data(val, type, length, width):
         raise ValueError("Local style is currently not supported")
 
 
-def get_version(funct_args):
+def get_version(job, funct_args):
     if MPI.COMM_WORLD.rank == 0:
         return job.version()
 
 
-def get_file(funct_args):
+def get_file(job, funct_args):
     job.file(*funct_args)
     return 1
 
 
-def commands_list(funct_args):
+def commands_list(job, funct_args):
     job.commands_list(*funct_args)
     return 1
 
 
-def commands_string(funct_args):
+def commands_string(job, funct_args):
     job.commands_string(*funct_args)
     return 1
 
 
-def extract_setting(funct_args):
+def extract_setting(job, funct_args):
     if MPI.COMM_WORLD.rank == 0:
         return job.extract_setting(*funct_args)
 
 
-def extract_global(funct_args):
+def extract_global(job, funct_args):
     if MPI.COMM_WORLD.rank == 0:
         return job.extract_global(*funct_args)
 
 
-def extract_box(funct_args):
+def extract_box(job, funct_args):
     if MPI.COMM_WORLD.rank == 0:
         return job.extract_box(*funct_args)
 
 
-def extract_atom(funct_args):
+def extract_atom(job, funct_args):
     if MPI.COMM_WORLD.rank == 0:
         # extract atoms return an internal data type
         # this has to be reformatted
@@ -153,12 +147,12 @@ def extract_atom(funct_args):
         return np.array(data)
 
 
-def extract_fix(funct_args):
+def extract_fix(job, funct_args):
     if MPI.COMM_WORLD.rank == 0:
         return job.extract_fix(*funct_args)
 
 
-def extract_variable(funct_args):
+def extract_variable(job, funct_args):
     # in the args - if the third one,
     # which is the type is 1 - a lammps array is returned
     if funct_args[2] == 1:
@@ -177,21 +171,21 @@ def extract_variable(funct_args):
             return data
 
 
-def get_natoms(funct_args):
+def get_natoms(job, funct_args):
     if MPI.COMM_WORLD.rank == 0:
         return job.get_natoms()
 
 
-def set_variable(funct_args):
+def set_variable(job, funct_args):
     return job.set_variable(*funct_args)
 
 
-def reset_box(funct_args):
+def reset_box(job, funct_args):
     job.reset_box(*funct_args)
     return 1
 
 
-def gather_atoms(funct_args):
+def gather_atoms(job, funct_args):
     # extract atoms return an internal data type
     # this has to be reformatted
     name = str(funct_args[0])
@@ -217,7 +211,7 @@ def gather_atoms(funct_args):
     return np.array(data)
 
 
-def gather_atoms_concat(funct_args):
+def gather_atoms_concat(job, funct_args):
     # extract atoms return an internal data type
     # this has to be reformatted
     name = str(funct_args[0])
@@ -243,7 +237,7 @@ def gather_atoms_concat(funct_args):
     return np.array(data)
 
 
-def gather_atoms_subset(funct_args):
+def gather_atoms_subset(job, funct_args):
     # convert to ctypes
     name = str(funct_args[0])
     lenids = int(funct_args[1])
@@ -280,76 +274,76 @@ def gather_atoms_subset(funct_args):
     return np.array(data)
 
 
-def create_atoms(funct_args):
+def create_atoms(job, funct_args):
     job.create_atoms(*funct_args)
     return 1
 
 
-def has_exceptions(funct_args):
+def has_exceptions(job, funct_args):
     return job.has_exceptions
 
 
-def has_gzip_support(funct_args):
+def has_gzip_support(job, funct_args):
     return job.has_gzip_support
 
 
-def has_png_support(funct_args):
+def has_png_support(job, funct_args):
     return job.has_png_support
 
 
-def has_jpeg_support(funct_args):
+def has_jpeg_support(job, funct_args):
     return job.has_jpeg_support
 
 
-def has_ffmpeg_support(funct_args):
+def has_ffmpeg_support(job, funct_args):
     return job.has_ffmpeg_support
 
 
-def installed_packages(funct_args):
+def installed_packages(job, funct_args):
     return job.installed_packages
 
 
-def set_fix_external_callback(funct_args):
+def set_fix_external_callback(job, funct_args):
     job.set_fix_external_callback(*funct_args)
     return 1
 
 
-def get_neighlist(funct_args):
+def get_neighlist(job, funct_args):
     if MPI.COMM_WORLD.rank == 0:
         return job.get_neighlist(*funct_args)
 
 
-def find_pair_neighlist(funct_args):
+def find_pair_neighlist(job, funct_args):
     if MPI.COMM_WORLD.rank == 0:
         return job.find_pair_neighlist(*funct_args)
 
 
-def find_fix_neighlist(funct_args):
+def find_fix_neighlist(job, funct_args):
     if MPI.COMM_WORLD.rank == 0:
         return job.find_fix_neighlist(*funct_args)
 
 
-def find_compute_neighlist(funct_args):
+def find_compute_neighlist(job, funct_args):
     if MPI.COMM_WORLD.rank == 0:
         return job.find_compute_neighlist(*funct_args)
 
 
-def get_neighlist_size(funct_args):
+def get_neighlist_size(job, funct_args):
     if MPI.COMM_WORLD.rank == 0:
         return job.get_neighlist_size(*funct_args)
 
 
-def get_neighlist_element_neighbors(funct_args):
+def get_neighlist_element_neighbors(job, funct_args):
     if MPI.COMM_WORLD.rank == 0:
         return job.get_neighlist_element_neighbors(*funct_args)
 
 
-def get_thermo(funct_args):
+def get_thermo(job, funct_args):
     if MPI.COMM_WORLD.rank == 0:
         return np.array(job.get_thermo(*funct_args))
 
 
-def scatter_atoms(funct_args):
+def scatter_atoms(job, funct_args):
     name = str(funct_args[0])
     py_vector = funct_args[1]
     # now see if its an integer or double type- but before flatten
@@ -366,7 +360,7 @@ def scatter_atoms(funct_args):
     return 1
 
 
-def scatter_atoms_subset(funct_args):
+def scatter_atoms_subset(job, funct_args):
     name = str(funct_args[0])
     lenids = int(funct_args[2])
     ids = funct_args[3]
@@ -396,7 +390,7 @@ def scatter_atoms_subset(funct_args):
     return 1
 
 
-def command(funct_args):
+def command(job, funct_args):
     job.command(funct_args)
     return 1
 
@@ -464,13 +458,19 @@ def _gather_data_from_all_processors(data):
         return data
 
 
-if __name__ == "__main__":
+def _run_lammps_mpi(argument_lst):
     if MPI.COMM_WORLD.rank == 0:
         context = zmq.Context()
         socket = context.socket(zmq.PAIR)
-        argument_lst = sys.argv
         port_selected = argument_lst[argument_lst.index("--zmqport") + 1]
         socket.connect("tcp://localhost:" + port_selected)
+    else:
+        context, socket = None, None
+    # Lammps executable
+    args = ["-screen", "none"]
+    if len(argument_lst) > 3:
+        args.extend(argument_lst[3:])
+    job = lammps(cmdargs=args)
     while True:
         if MPI.COMM_WORLD.rank == 0:
             input_dict = cloudpickle.loads(socket.recv())
@@ -485,8 +485,12 @@ def _gather_data_from_all_processors(data):
                 context.term()
             job.close()
             break
-        output = select_cmd(input_dict["c"])(input_dict["d"])
+        output = select_cmd(input_dict["c"])(job=job, funct_args=input_dict["d"])
         if MPI.COMM_WORLD.rank == 0 and output is not None:
             # with open('process.txt', 'a') as file:
             #     print('Output:', output, file=file)
             socket.send(cloudpickle.dumps({"r": output}))
+
+
+if __name__ == "__main__":
+    _run_lammps_mpi(argument_lst=sys.argv)