method to allow adding an additional directory to find components

mcstasscript/configuration.yaml

@@ -1,7 +1,7 @@
 other:
   characters_per_line: 85
 paths:
-  mcrun_path: /Applications/McStas-2.7.1.app/Contents/Resources/mcstas/2.7.1/bin/
-  mcstas_path: /Applications/McStas-2.7.1.app/Contents/Resources/mcstas/2.7.1/
+  mcrun_path: /usr/mcstas/3.3//bin/
+  mcstas_path: /usr/mcstas/3.3/
   mcxtrace_path: /Applications/McXtrace-1.5.app/Contents/Resources/mcxtrace/1.5/
   mxrun_path: /Applications/McXtrace-1.5.app/Contents/Resources/mcxtrace/1.5/bin/

mcstasscript/helper/component_reader.py

@@ -152,6 +152,55 @@ def __init__(self, mcstas_path, input_path="."):
 
             print("These definitions will be used instead of the installed "
                   + "versions.")
+    def add_custom_component_dir(self, input_path=".", category="custom"):
+        """
+        Method to add further directories containing custom components
+        """
+        # Will overwrite McStas components with definitions in input_folder
+        current_directory = os.getcwd()
+
+        # Set up absolute input_path
+        if os.path.isabs(input_path):
+            input_directory = input_path
+        else:
+            if input_path == ".":
+                # Default case, avoid having /./ in absolute path
+                input_directory = current_directory
+            else:
+                input_directory = os.path.join(current_directory, input_path)
+
+        if not os.path.isdir(input_directory):
+            print("input_path: ", input_directory)
+            raise ValueError("Can't find given input_path," + " directory must exist.")
+        """
+        If components are present both in the McStas install and the
+        work directory, the version in the work directory is used. The user
+        is informed of this behavior when the instrument object is created.
+        """
+        overwritten_components = []
+        for file in os.listdir(input_directory):
+            if file.endswith(".comp"):
+                abs_path = os.path.join(input_directory, file)
+                component_name = os.path.split(abs_path)[1].split(".")[-2]
+
+                if component_name in self.component_path:
+                    overwritten_components.append(file)
+
+                self.component_path[component_name] = abs_path
+                self.component_category[component_name] = category
+
+        # Report components found in the work directory and install to the user
+        if len(overwritten_components) > 0:
+            print(
+                "The following components are found in the work_directory"
+                + " / input_path:"
+            )
+            for name in overwritten_components:
+                print("    ", name)
+
+            print(
+                "These definitions will be used instead of the installed " + "versions."
+            )
 
     def show_categories(self):
         """

mcstasscript/helper/managed_mcrun.py

@@ -83,17 +83,19 @@ def __init__(self, instr_name, **kwargs):
                 If True, automatically appends output_path to make it unique
             force_compile : bool, default True
                 If True, forces compile. If False no new instrument is written
-            run_folder : str
+            run_path : str
                 Path to folder in which to run McStas
             openacc : bool, default False
                 If True, adds the --openacc flag to mcrun call
             NeXus : bool, default False
                 If True, adds the --format=NeXus to mcrun call
-
+           component_dirs: list
+                Sets non standard paths to search for component definitions
+
         """
 
         self.name_of_instrumentfile = instr_name
-
+        self.component_dirs=[]
         self.data_folder_name = ""
         self.ncount = int(1E6)
         self.mpi = None
@@ -110,6 +112,9 @@ def __init__(self, instr_name, **kwargs):
         self.seed = None
         self.suppress_output = False
 
+        if "component_dirs" in kwargs:
+            self.component_dirs = kwargs["component_dirs"]
+
         # executable_path always in kwargs
         if "executable_path" in kwargs:
             self.executable_path = kwargs["executable_path"]
@@ -279,10 +284,15 @@ def run_simulation(self):
                                                self.executable)
         mcrun_full_path = '"' + mcrun_full_path + '"' # Path in quotes to allow spaces
 
+        add_component_dirs=""
+        for d in self.component_dirs:
+            add_component_dirs="-I "+d
+
         # Run the mcrun command on the system
         full_command = (mcrun_full_path + " "
                         + option_string + " "
                         + self.custom_flags + " "
+                        + add_component_dirs + " "
                         + self.name_of_instrumentfile
                         + parameter_string)
 
@@ -842,4 +852,4 @@ def findall(s, p):
     i = s.lower().find(p)
     while i != -1:
         yield i
-        i = s.lower().find(p, i+1)
+        i = s.lower().find(p, i+1)

mcstasscript/instrument_diagnostics/beam_diagnostics.py

@@ -413,5 +413,5 @@ def plot(self):
                 print("No data to plot! Use the run method to generate data.")
 
         overview = PlotOverview(self.event_plotters, self.views)
-        overview.plot_all()
+        return overview.plot_all()
 

mcstasscript/instrument_diagnostics/plot_overview.py

@@ -62,6 +62,7 @@ def plot_all(self, figsize=None, same_scale=True):
                 major_label_set = True
 
         fig.tight_layout()
+        return fig
 
     def set_same_scale(self):
         """
@@ -90,4 +91,4 @@ def set_same_scale(self):
 
             view.set_axis1_limits(np.nanmin(axis1_mins), np.nanmax(axis1_maxs))
             if view.axis2 is not None:
-                view.set_axis2_limits(np.nanmin(axis2_mins), np.nanmax(axis2_maxs))
+                view.set_axis2_limits(np.nanmin(axis2_mins), np.nanmax(axis2_maxs))

mcstasscript/instrument_diagram/canvas.py

@@ -455,4 +455,6 @@ def hover(event):
         fig.canvas.mpl_connect("motion_notify_event", hover)
 
         # Show the figure
-        plt.show()
+        plt.show()
+
+        return fig

mcstasscript/instrument_diagram/make_diagram.py

@@ -91,4 +91,5 @@ def instrument_diagram(instrument, analysis=False, variable=None, limits=None):
                            limits=limits)
 
     # Plot diagram
-    canvas.plot()
+    return canvas.plot()
+

mcstasscript/interface/instr.py

@@ -6,6 +6,8 @@
 import subprocess
 import copy
 import warnings
+import io
+import hashlib
 
 from IPython.display import IFrame
 
@@ -149,6 +151,9 @@ class McCode_instr(BaseCalculator):
     component_help(name)
         Shows help on component of given name
 
+    add_component_dir(path)
+        Add path to the search dir for components
+
     add_component(instance_name, component_name, **kwargs)
         Add a component to the instrument file
 
@@ -341,6 +346,8 @@ def __init__(self, name, parameters=None, author=None,
 
         self._run_settings = {}  # Settings for running simulation
 
+        self._run_settings["component_dirs"] = []
+
         # Sets max_line_length and adds paths to run_settings
         self._read_calibration()
 
@@ -1193,6 +1200,19 @@ def _create_component_instance(self, name, component_name, **kwargs):
         return self.component_class_lib[component_name](name, component_name,
                                                         **kwargs)
 
+    def add_component_dir(self, path=".", category="custom"):
+        """
+        Method for adding a directory to the list of directories where to search for components"
+        """
+        self.component_reader.add_custom_component_dir(path, category)
+
+        current_directory = os.getcwd()
+
+        if not os.path.isabs(path):
+            path = os.path.join(current_directory, path)
+
+        self._run_settings["component_dirs"].append(path)
+
     def add_component(self, name, component_name=None, *, before=None,
                       after=None, AT=None, AT_RELATIVE=None, ROTATED=None,
                       ROTATED_RELATIVE=None, RELATIVE=None, WHEN=None,
@@ -2027,7 +2047,15 @@ def show_instrument_file(self, line_numbers=False):
                 full_line = line_number + line
                 print(full_line.replace("\n", ""))
 
-    def write_full_instrument(self):
+
+    def __hash__(self):
+        """ Define a hashing specifically for this calculator
+        The hash method in the BaseCalculator would pack also the internals of this class and it changes when calling the backengine
+        """
+        contents = self.write_full_instrument(False)
+        return int.from_bytes(hashlib.sha256(contents.encode()).digest(), "big")
+
+    def write_full_instrument(self, do_write=True) -> str:
         """
         Method for writing full instrument file to disk
 
@@ -2041,8 +2069,12 @@ def write_full_instrument(self):
             self.check_for_errors()
 
         # Create file identifier
-        fo = open(os.path.join(self.input_path, self.name + ".instr"), "w")
-
+        run_path = self._run_settings["run_path"]
+        fo = None
+        if do_write:
+            fo = open(os.path.join(run_path, self.name + ".instr"), "w")
+        else:
+            fo = io.StringIO()
         # Write quick doc start
         fo.write("/" + 80*"*" + "\n")
         fo.write("* \n")
@@ -2062,7 +2094,8 @@ def write_full_instrument(self):
         fo.write("* %Identification\n")  # Could allow the user to insert this
         fo.write("* Written by: %s\n" % self.author)
         t_format = "%H:%M:%S on %B %d, %Y"
-        fo.write("* Date: %s\n" % datetime.datetime.now().strftime(t_format))
+        if do_write:
+            fo.write("* Date: %s\n" % datetime.datetime.now().strftime(t_format))
         fo.write("* Origin: %s\n" % self.origin)
         fo.write("* %INSTRUMENT_SITE: Generated_instruments\n")
         fo.write("* \n")
@@ -2075,14 +2108,18 @@ def write_full_instrument(self):
         fo.write("\n")
         fo.write("DEFINE INSTRUMENT %s (" % self.name)
         fo.write("\n")
-        # Insert parameters
-        parameter_list = list(self.parameters)
-        end_chars = [", "]*len(parameter_list)
-        if len(end_chars) >= 1:
-            end_chars[-1] = " "
-        for variable, end_char in zip(parameter_list, end_chars):
-            write_parameter(fo, variable, end_char)
-        fo.write(")\n")
+
+        # remove parameters when calculating hash because don't want
+        # variations in the parameter values to trigger a new hash
+        if do_write:
+            # Insert parameters
+            parameter_list = list(self.parameters)
+            end_chars = [", "]*len(parameter_list)
+            if len(end_chars) >= 1:
+                end_chars[-1] = " "
+            for variable, end_char in zip(parameter_list, end_chars):
+                write_parameter(fo, variable, end_char)
+            fo.write(")\n")
         if self.dependency_statement != "":
             fo.write("DEPENDENCY " + str(self.dependency_statement) + "\n")
         self.search_statement_list.write(fo)
@@ -2133,7 +2170,11 @@ def write_full_instrument(self):
         # End instrument file
         fo.write("\nEND\n")
 
+        instrument_file_as_string = ""
+        if do_write is False:
+            instrument_file_as_string = fo.getvalue()
         fo.close()
+        return instrument_file_as_string
 
     def get_component_subset_index_range(self, start_ref=None, end_ref=None):
         """
@@ -2275,7 +2316,7 @@ def settings(self, ncount=None, mpi="not_set", seed=None,
                  increment_folder_name=None, custom_flags=None,
                  executable=None, executable_path=None,
                  suppress_output=None, gravity=None, checks=None,
-                 openacc=None, NeXus=None):
+                 openacc=None, NeXus=None, component_dirs=None, run_path=None):
         """
         Sets settings for McStas run performed with backengine
 
@@ -2312,6 +2353,10 @@ def settings(self, ncount=None, mpi="not_set", seed=None,
                 If True, adds --openacc to mcrun call
             NeXus : bool
                 If True, adds --format=NeXus to mcrun call
+            component_dirs : list
+                Additional directories where to find components (use absolute paths)
+            run_path : str
+                Change the directory where the code is compiled and run
         """
 
         settings = {}
@@ -2373,6 +2418,15 @@ def settings(self, ncount=None, mpi="not_set", seed=None,
         if NeXus is not None:
             settings["NeXus"] = bool(NeXus)
 
+        if component_dirs is not None:
+            if len(component_dirs) > 0:
+                settings["component_dirs"].append( component_dirs)
+            else:
+                component_dirs = []
+
+        if run_path is not None:
+            settings["run_path"] = os.path.abspath(run_path)
+
         self._run_settings.update(settings)
 
     def settings_string(self):
@@ -2467,7 +2521,11 @@ def backengine(self):
         self.__add_input_to_mcpl()
 
         instrument_path = os.path.join(self.input_path, self.name + ".instr")
+
+        run_path = self._run_settings["run_path"]
+        instrument_path = os.path.join(run_path, self.name + ".instr")
         if not os.path.exists(instrument_path) or self._run_settings["force_compile"]:
+            print("Instrument file not found: ", instrument_path, os.path.exists(instrument_path), self._run_settings["force_compile"])
             self.write_full_instrument()
 
         parameters = {}
@@ -2483,7 +2541,7 @@ def backengine(self):
         options["output_path"] = self.output_path
 
         # Set up the simulation
-        simulation = ManagedMcrun(self.name + ".instr", **options)
+        simulation = ManagedMcrun(instrument_path, **options) #self.name + ".instr", **options)
 
         # Run the simulation and return data
         simulation.run_simulation()
@@ -2728,15 +2786,17 @@ def show_diagram(self, analysis=False, variable=None, limits=None):
         if variable is not None:
             analysis = True
 
-        instrument_diagram(self, analysis=analysis, variable=variable, limits=limits)
+        fig = instrument_diagram(self, analysis=analysis, variable=variable, limits=limits)
 
         if self._run_settings["checks"]:
             self.check_for_errors()
 
+        return fig
+
     def show_analysis(self, variable=None):
         beam_diag = IntensityDiagnostics(self)
         beam_diag.run_general(variable=variable)
-        beam_diag.plot()
+        return beam_diag.plot()
 
     def saveH5(self, filename: str, openpmd: bool = True):
         """