running casecreation

examples/gwk_compressor_casegeneration/Snakefile

 from snakemake.utils import validate
+from snakemake.utils import Paramspace
+import pandas as pd
+
 import os
 
 #todo move this snakepipe to according dir in sourcecode
@@ -7,30 +10,58 @@ configfile : "casesettings.yaml"
 validate(config,"config.schema.yaml")
 basedir = workflow.current_basedir
 
+# declare a dataframe to be a paramspace
+paramspace = Paramspace(pd.read_csv("params.tsv", sep="\t"))
+paramspace.param_sep="-"
+#paramspace.pattern="{}~{}~{}"
+
+def create_filelist_from_template(template):
+    """
+    :param template: path
+    :return: list of files
+    """
+    import ntrfc
+    from ntrfc.utils.dictionaries.dict_utils import nested_dict_pairs_iterator
+    from case_creation import  get_directory_structure
+    templatepath = os.path.join(os.path.dirname(ntrfc.__file__),"database","case_templates",template)
+    assert os.path.isdir(templatepath)
+    files = list(nested_dict_pairs_iterator(get_directory_structure(templatepath)))
+    fpaths = [os.path.join(*i[:-1]) for i in files]
+    return fpaths
+
+
+TEMPLATE = config["case_params"]["case_type"]
+DATASETS = create_filelist_from_template(TEMPLATE)
+
 rule all:
     input:
-        "done.txt"
+        # Aggregate over entire parameter space (or a subset thereof if needed)
+        # of course, something like this can happen anywhere in the workflow (not
+        # only at the end).
+        #create_filelist_from_template(TEMPLATE)
+        "99_Report/parametrization.txt"
+        #expand("results/plots/{params}.pdf", params=paramspace.instance_patterns)
+
 
 rule copy_template:
     output:
         #todo: is there a readable dataformat alternative (csv) instead of pickle?
         #dynamic("01_case/{case_type}/{case_files}"),
-        dynamic("01_case/{level_1}/{level_2}"),
-        "01_case/check.txt"
+        create_filelist_from_template(TEMPLATE)
+        #dynamic("01_case/{level_1}/{level_2}"),
+#        "01_case/check.txt"
     params:
         case_type = config["case_params"]["case_type"],
         case_parameters = config["case_params"]["parameters"]
     run:
-        from case_creation import create_case_fromtemplate
-        create_case_fromtemplate(params["case_type"],params["case_parameters"],os.path.join(basedir,"01_case"))
-
-
+        from case_creation import copy_template
+        copy_template(output,params["case_type"],params["case_parameters"])
 
-rule check_template:
+rule set_paras:
     input:
-        #dynamic("01_case/{case_type}/{case_files}")
-        dynamic("01_case/{level_1}/{level_2}")
+        create_filelist_from_template(TEMPLATE)
     output:
-        "done.txt"
+        "99_Report/parametrization.txt"
     run:
-        print("tbd")
+        with open(output[0],"w") as fhandle:
+            fhandle.write(" ")

examples/gwk_compressor_casegeneration/case_creation.py

@@ -4,8 +4,10 @@ import shutil
 from pathlib import Path
 import copy
 import re
+import warnings
 
-from ntrfc.utils.dictionaries.dict_utils import nested_dict_pairs_iterator, setInDict
+from ntrfc.utils.dictionaries.dict_utils import setInDict
+from ntrfc.utils.dictionaries.dict_utils import nested_dict_pairs_iterator
 
 TEMPLATEDIR = r"D:\CodingProjects\NTRfC\ntrfc\database\case_templates"
 path_to_sim=r"D:\CodingProjects\NTRfC\examples\gwk_compressor_casegeneration\01_case"
@@ -33,6 +35,9 @@ def find_vars_opts(case_structure, sign, all_pairs, path_to_sim):
     # allowing names like JOB_NUMBERS, only capital letters and underlines - no digits, no whitespaces
     datadict = copy.deepcopy(case_structure)
     varsignature = r"<PLACEHOLDER [A-Z]{3,}(_{1,1}[A-Z]{3,}){,} PLACEHOLDER>".replace(r'PLACEHOLDER', sign)
+    #int
+    #float
+    #string
     siglim = (len(sign)+2, -(len(sign)+2))
 
     for pair in all_pairs:
@@ -110,8 +115,21 @@ def check_settings_necessarities(case_structure, settings_dict):
             used.append(variable)
     return defined, undefined, used, unused
 
-
-def create_case_fromtemplate(template, settings, path_to_sim):
+def inplace_change(filename, old_string, new_string):
+    # Safely read the input filename using 'with'
+    with open(filename) as f:
+        s = f.read()
+        if old_string not in s:
+            print('"{old_string}" not found in {filename}.'.format(**locals()))
+            return
+
+    # Safely write the changed content, if found in the file
+    with open(filename, 'w') as f:
+        print('Changing "{old_string}" to "{new_string}" in {filename}'.format(**locals()))
+        s = s.replace(old_string, new_string)
+        f.write(s)
+
+def copy_template(output, template, paras):
     """
 
     :param template: str - template-name
@@ -124,31 +142,25 @@ def create_case_fromtemplate(template, settings, path_to_sim):
     assert found, "template unknown. check ntrfc.database.casetemplates directory"
 
     case_structure = get_directory_structure(os.path.join(TEMPLATEDIR, template))
-    case_files = [i[:-1] for i in list(nested_dict_pairs_iterator(case_structure)) if os.path.isfile(os.path.join(TEMPLATEDIR,*list(i[:-1])))]
     variables = find_vars_opts(case_structure, "var", list(nested_dict_pairs_iterator(case_structure)),os.path.join(TEMPLATEDIR))
 
-    for fpath in case_files:
-        filename = fpath[-1]
-        dirstructure = fpath[:-1]
-        if dirstructure == ():
-            dirstructure = ""
-
-        template_fpath = os.path.join(TEMPLATEDIR,
-                                      *dirstructure,
-                                      filename)
-        create_simdirstructure(case_structure,path_to_sim)
-        sim_fpath = os.path.join(path_to_sim, *dirstructure)
-
-        shutil.copyfile(template_fpath, os.path.join(sim_fpath,filename))
-
-    defined, undefined, used, unused = check_settings_necessarities(variables, settings)
+    defined, undefined, used, unused = check_settings_necessarities(variables, paras)
     print("found ", str(len(defined)), " defined parameters")
     print("found ", str(len(undefined)), " undefined parameters")
     print("used ", str(len(used)), " parameters")
     print("unused ", str(len(unused)), " parameters")
 
+    if len(undefined)>0:
+        warnings.warn("undefined variables")
+        warnings.warn(str(undefined))
+        return -1
 
+    if len(unused)>0:
+        warnings.warn("unused "+str(len(unused)))
+        warnings.warn(str(unused))
 
-
-settings = {}
-case_structure = create_case_fromtemplate('trace-compressor-cascade-ras', settings, path_to_sim)
+    for fpath in output:
+        template_fpath = os.path.join(TEMPLATEDIR,fpath)
+        shutil.copyfile(template_fpath, fpath)
+        for para in used:
+            inplace_change(fpath,para,paras[para])

examples/gwk_compressor_casegeneration/casesettings.yaml

 case_params:
-    case_type: trace-compressor-cascade-ras
+    case_type: "trace-compressor-cascade-ras"
     parameters:
-        haha : nope
+        TRACE_CONTROLINPUT : nope
+        MESHNAME: nope
+        OUTFLOW_PRESSURE: nope
+        GLOBAL_TOLERANCE: nope
+        LENGTH_YPER: nope
+        STAGPOINT_ANNOMALLYFIX: nope
+        QUASIUNSTEADYMODEL: nope
+        WAVINESSMODEL: nope
+        VERSION_TWONULLNULLNINE: nope
+        HEATFLUXMODEL: nope
+        PRANDTLTURBULENT: nope
+        ROTATIONAL_EFF: nope
+        TRANSITIONMODEL: nope
+        VGJMODEL: nope
+        ACCURACY_ORDER: nope
+        OUTLET_MFLOW: nope
+        OUTLET_RADIAL_EQUI: nope
+        INLET_TOTAL_PRESSURE: nope
+        VEL_YANGLE: nope
+        ABS_STAGN_TEMP: nope
+        TURBULENTINTENSITY: nope
+        TURBULENTLENGTHSCALE: nope
+        INLET_TEMP: nope
+        INLET_VELX: nope
+        INLET_VELY: nope
+        INLET_VELZ: nope
+        OUTFLOW_TEMP: nope
+        OUTFLOW_PRESSURE: nope
+        OUTFLOW_VELX: nope
+        OUTFLOW_VELY: nope
+        OUTFLOW_VELZ: nope

examples/gwk_compressor_casegeneration/params.tsv

+param_1	param_2	param_3
+1	2	3
+4	3	2