first working version

tincotema · Aug 9, 2021 · 38e255a · 38e255a
1 parent 00e650f
commit 38e255a
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Showing 8 changed files with 55 additions and 30 deletions.
diff --git a/mpw/__init__.py → mcpw/__init__.py b/mpw/__init__.py → mcpw/__init__.py
diff --git a/mpw/jupiter_functions.py → mcpw/jupiter_functions.py b/mpw/jupiter_functions.py → mcpw/jupiter_functions.py
diff --git a/mpw/manager.py → mcpw/manager.py b/mpw/manager.py → mcpw/manager.py
@@ -5,9 +5,9 @@
 import argparse
 import os
 from importlib import import_module
-from mcstas_rapper import run_mcstas, run_compiler, run_instrument,
-                            valid_config, valid_mcconfig,
-                            psave, pload, load_python_instr_file
+from mcpw.mcstas_wrapper import run_mcstas, run_compiler, run_instrument,\
+                            valid_config, valid_mcconfig,\
+                            psave, pload,\
                             check_for_detector_output, get_result_path_from_input
 
 #for exeption handling
@@ -59,7 +59,9 @@ def error(self, message):
 
 
 # importing var and mcvar from local_var.py and reseda.py files
+sys.path.append(os.getcwd())
 from local_var import variables
+
 var = variables()
 valid_config(var)
 

diff --git a/mpw/mcstas_rapper.py → mcpw/mcstas_wrapper.py b/mpw/mcstas_rapper.py → mcpw/mcstas_wrapper.py
@@ -21,8 +21,9 @@ def which(program):
     if sp.run(["which", program], stdout=sp.DEVNULL, stderr=sp.DEVNULL).returncode == 1:
         sys.exit(f" '{program}' not found or is not an executable")
 
-def execute(command, errormsg, successmsg):
-    print(f"runing: {command}")
+def execute(command, errormsg, successmsg, print_command=True):
+    if print_command:
+        print(f"runing: {command}")
     run_return = sp.run(command, shell=True, text=True, stdout=sp.PIPE, stderr=sp.PIPE)
     # check if the process was successfully
     if run_return.returncode != 0:
@@ -86,7 +87,7 @@ def run_compiler(var,mcvar, cflags=""):
     if var.mpi == 0:
         run_string = f"nice gcc "
     else:
-        run_string = f"ncie mpicc -DUSE_MPI "
+        run_string = f"nice mpicc -DUSE_MPI "
     run_string = run_string + f"-o {var.p_local/instr_out_file} {var.p_local/instr_c_file} -lm -g -O2 -std=c99 {cflags}"
     # exectue the run_string and capture the output
     execute(run_string, "An error occurred while running the C Compiler", "C compiler done")
@@ -111,15 +112,18 @@ def run_instrument(var,mcvar):
             else:
                 params = params + f"{var_name}={var_value} "
     # scan or no scan
-    if scan_var is not []:
+    if scan_var:
         #scan
         #creating main result directory
         os.mkdir(var.p_local/var.sim_res/mcvar.dn)
         #scanning all points
+        print(f"running: {run_string} {scan_var[0]}={scan_var[1].mc} ")
         for i in range (scan_var[1].N):
+            print(f"step: {scan_var[0]}={scan_var[1].absolute_value(i)}")
             i_params = params + f"{scan_var[0]}={scan_var[1].absolute_value(i)} "
             final_run_string = run_string + f"-d {str(var.p_local/var.sim_res/mcvar.dn/str(i))} {i_params} "
-            execute(final_run_string, errormsg, successmsg)
+
+            execute(final_run_string, errormsg, successmsg, print_command=False)
     else:
         final_run_string = run_string + f"-d {str(var.p_local/var.sim_res/mcvar.dn)} {params} "
         execute(final_run_string, errormsg, successmsg)
@@ -151,7 +155,7 @@ def is_scan(mcvar):
     return False
 
 def check_for_detector_output(var, mcvar):
-    if is_scan:
+    if is_scan(mcvar):
         for i in range(mcvar.scan.N):
             if not os.path.isdir(var.p_local/var.sim_res/mcvar.dn/str(i)):
                 print(f"the mcstas output dir {mcvar.dn}/{i} dose not exist.\nexiting")
@@ -161,5 +165,26 @@ def check_for_detector_output(var, mcvar):
             print(f"the mcstas output dir {mcvar.dn} dose not exist.\n exiting")
             exit()
         else:
-            print("allfine")
+            #print("all fine")
             return
+
+def get_result_path_from_input(var, mcvar, msg, args):# logic for retreiveng the correct name for the result foulder
+    if args.func == 'analyse':
+        if args.result_dir:
+            return args.result_dir, msg
+        else:
+            d = var.p_local/var.sim_res
+            return sorted(d.iterdir(), key=os.path.getmtime, reverse=True)[0].name, msg
+    if not args.result_dir:
+        name = mcvar.dn
+    else:
+        name = args.result_dir
+    if os.path.isdir(var.p_local/var.sim_res/name):
+            counter = 0
+            new_name = name + "_" + str(counter)
+            while os.path.isdir(var.p_local/var.sim_res/new_name):
+                counter = counter + 1
+                new_name = name + "_" + str(counter)
+            msg = f'####################\n new result directory is {new_name}\n####################\n'
+            return new_name, msg
+    return name, msg
diff --git a/mpw/setup.py → mcpw/setup.py b/mpw/setup.py → mcpw/setup.py
@@ -4,7 +4,7 @@
 import subprocess as sp              #needed to run mcstas
 import argparse
 import os
-from setup_tools import create_local_var, create_python_file
+from mcpw.setup_tools import create_local_var, create_python_file
 
 
 

diff --git a/mpw/setup_tools.py → mcpw/setup_tools.py b/mpw/setup_tools.py → mcpw/setup_tools.py
@@ -34,7 +34,7 @@ def create_local_var(args):
     class_variables_lines.append(f'        self.mcstas       = "{args.mcstas}"')
     class_variables_lines.append(f'        self.componentdir = "{args.component_dir}"')
     class_variables_lines.append(f"        #mcstas variables")
-    class_variables_lines.append(f'        self.mpi          = 2')
+    class_variables_lines.append(f'        self.mpi          = 0')
     class_variables_lines.append(f"        #additional c compiler flags")
     class_variables_lines.append(f'        self.cflags       = ""')
 
@@ -119,7 +119,7 @@ def create_python_file(args):
     class_mcvariables_lines.append('        self.dn             = "default"')
     class_mcvariables_lines.append("        self.n              = 1000000")
     class_mcvariables_lines.append(f'        self.instr_file     = "{instr_file}"  #the name of the instrument file, must be located in p_server/p_local, all custom components used by the instrument must be located in the same diretory')
-    class_mcvariables_lines.append("        self.scan           = Scan(-0.1,0.1,'A') # (begining, ending, Unit)")
+    class_mcvariables_lines.append("        self.scan           = Scan(-0.1,0.1,'A', 3) # (begining, ending, Unit, number of steps)")
     class_mcvariables_lines.append("        #variables defined in the DEFINE INSTRUMENT section of the mcstas instrument")
     for line in var_lines:
         if line.__contains__("="):
@@ -129,7 +129,7 @@ def create_python_file(args):
 
     header_lines = []
     header_lines.append(f'# import section')
-    header_lines.append(f'from mpw.mcstas_wrapper import Scan')
+    header_lines.append(f'from mcpw.mcstas_wrapper import Scan')
     header_lines.append(f'')
     header_lines.append(f'#this file must allways contain:')
     header_lines.append(f'#class mcvariables() a class containing all parameters for the mcstas instrument file')
@@ -141,10 +141,10 @@ def create_python_file(args):
     main_lines.append(f'#   your custom function  #')
     main_lines.append(f'###########################')
     main_lines.append(f'')
-    main_lines.append(f'def custom_function1(var,mcvar)')
+    main_lines.append(f'def custom_function1(var,mcvar,msg):')
     main_lines.append(f'    print("hallo world 1")')
     main_lines.append(f'')
-    main_lines.append(f'def custom_function2(var,mcvar)')
+    main_lines.append(f'def custom_function2(var,mcvar,msg):')
     main_lines.append(f'    print("hallo world 2")')
     main_lines.append(f'')
     main_lines.append(f'')
@@ -153,12 +153,12 @@ def create_python_file(args):
     main_lines.append(f'##########################################################')
     main_lines.append(f'')
     main_lines.append(f'# adding functions to post mcstas function group')
-    main_lines.append(f'def post_mcrun_funktions(var,mcvar)')
-    main_lines.append(f'    custom_function1(var,mcvar)')
+    main_lines.append(f'def post_mcrun_funktions(var,mcvar,msg):')
+    main_lines.append(f'    custom_function1(var,mcvar,msg)')
     main_lines.append(f'')
     main_lines.append(f'# adding functions to analyse function group')
-    main_lines.append(f'def post_mcrun_funktions(var,mcvar)')
-    main_lines.append(f'    custom_function2(var,mcvar)')
+    main_lines.append(f'def analyse(var,mcvar,msg):')
+    main_lines.append(f'    custom_function2(var,mcvar,msg)')
     main_lines.append(f'')
     main_lines.append(f'# end of documentation')
 

diff --git a/requirements.txt b/requirements.txt
@@ -1,5 +1,5 @@
 sys
-subprocess
+#subprocess
 argparse
 os
 pathlib

diff --git a/setup.cfg b/setup.cfg
@@ -1,9 +1,9 @@
 [metadata]
-name = mcstas-python-wrapper
-version = 0.0.1
+name = mcpw
+version = 0.0.10
 author = Tincotema
 author_email = [email protected]
-description = A lightweight mcstas wrapper
+description = A lightweight mcstas python wrapper
 long_description = file: README.md
 long_description_content_type = text/markdown
 url = https://github.com/tincotema/mcstas-python-wrapper
@@ -12,10 +12,8 @@ project_urls =
 license = MIT
 python_requires = >=3.6
 classifiers =
-    Enivroment :: Console
-    Programming Language :: Python :: 3 :: Only
+    Programming Language :: Python :: 3
     License :: OSI Approved :: MIT License
-    Operating System :: UNIX
 keywords =
     mcstas
     wrapper
@@ -24,12 +22,12 @@ keywords =
 
 [files]
 packages =
-    mpw
+    mcpw
 
 [options.entry_points]
 console_scripts =
-    mpw_setup = mpw.setup:main
-    mpw_manager = mpw.manager:main
+    mcpw_setup = mcpw.setup:main
+    mcpw_manager = mcpw.manager:main
 
 [bdist_wheel]
 universal = 0