generate_json script

README.md

@@ -74,3 +74,10 @@ We highly appreciate help in keeping the configurations up to date and adding ne
  1. Fork this repository
  2. Add your computer / code
  3. Create a Pull Request
+
+ In order to test if your configuration and file/folder structure is correct, you can generate the JSON files locally:
+
+```bash
+pip install -r scripts/requirements.txt
+python scripts/generate_json.py
+```

scripts/generate_json.py

@@ -0,0 +1,140 @@
+import os
+import yaml
+import json
+import copy
+from pathlib import Path
+
+# Define the path to the repo folder.
+root_path = Path.resolve(Path(__file__) / '..' / '..')
+
+# Define the path to exclude from the parsing.
+EXCLUDE_DOMAIN_FOLDER_LIST = ['scripts', '.github', '.git']
+EXCLUDE_COMPUTER_FOLDER_LIST = ['default', 'codes']
+
+
+def main():
+    # Extract all the data.
+    # Get all the available domains and initialize the final dictionary.
+    data = dict()
+
+    for domain_path in Path.iterdir(root_path):
+        domain = domain_path.name
+
+        if domain in EXCLUDE_DOMAIN_FOLDER_LIST:
+            # skip the excluded folders
+            continue
+
+        domain_data = dict()
+        for computer_path in Path.iterdir(domain_path):
+            computer = computer_path.name
+
+            if computer in EXCLUDE_COMPUTER_FOLDER_LIST:
+                # skip the excluded folders
+                continue
+
+            domain_data[computer] = dict()
+            domain_data[computer]["computer"] = parse_config(computer_path)
+            domain_data[computer]["codes"] = parse_config(computer_path / "codes")
+
+        # Extract the default computer
+        # XXX check if default symlink exist
+        link = domain_path / 'default'
+        domain_data['default'] = str(link)
+
+        data[domain] = domain_data
+
+
+
+def parse_config(folder_path, exclude=None):
+    if not os.path.isdir(folder_path):
+        raise TypeError(f"{folder_path} must point to an existing folder.")
+
+    result = {}
+
+    if exclude:
+        file_list = [ fname for fname in os.listdir(folder_path) if fname not in exclude ]
+    else:
+        file_list = os.listdir(folder_path)
+
+    for fname in file_list:
+        with open(folder_path/fname) as yaml_file:
+            if fname.endswith(YAML_SUFFIX):
+                fname = fname[:-len(YAML_SUFFIX)]
+            else:
+                raise ValueError(f"The file {fname} has unsupported extension. Please use '{YAML_SUFFIX}'")
+
+            result[fname] = yaml.load(yaml_file, Loader=yaml.FullLoader)
+
+    return result
+
+
+
+## Prepare the config db for aiida 2.x data type entry points compatibility
+#def update_to_v2_entry_points(comp_setup: dict) -> dict:
+#    """
+#    v1 -> v2 with attach `core.` in front for transport and scheduler.
+#    This is a mutate function will change the value of argument `comp_setup`
+#    """
+#    new_comp_setup = {}
+#    for key, value in comp_setup.items():
+#        if key in ['transport', 'scheduler']:
+#            new_comp_setup[key] = f"core.{value}"
+#        else:
+#            new_comp_setup[key] = value
+#
+#    return new_comp_setup
+#
+#
+#final_dict_v2 = copy.deepcopy(final_dict)
+#
+## Loop over or the fields and update to compatible with aiida 2.x entry points name
+#for domain in final_dict_v2:
+#    for computer in final_dict_v2[domain]:
+#        if computer != 'default':
+#            final_dict_v2[domain][computer]["computer-setup"] = update_to_v2_entry_points(final_dict_v2[domain][computer]["computer-setup"])
+#
+## Prepare the config db for aiida 2.1 data type entry points compatibility
+#def update_to_v2_1_entry_points(code_setup: dict) -> dict:
+#    """
+#    v2 -> v2.1
+#    orm.Code to orm.InstalledCode setup.
+#    """
+#    # New parameters of InstalledCode setup
+#    new_code_setup = {}
+#    for key, value in code_setup.items():
+#        if key == "input_plugin":
+#            new_code_setup["default_calc_job_plugin"] = value
+#        elif key == "on_computer":
+#            continue
+#        elif key == "remote_abs_path":
+#            new_code_setup["filepath_executable"] = value
+#        else:
+#            new_code_setup[key] = value
+#
+#    return new_code_setup
+#
+#final_dict_v2_1 = copy.deepcopy(final_dict_v2)
+#
+## Loop over or the fields and update to compatible with aiida 2.x entry points name
+#for domain in final_dict_v2_1:
+#    for computer in final_dict_v2_1[domain]:
+#        if computer != 'default':
+#            for key in final_dict_v2_1[domain][computer]:
+#                if key not in ['computer-setup', 'computer-configure']:
+#                    final_dict_v2_1[domain][computer][key] = update_to_v2_1_entry_points(final_dict_v2_1[domain][computer][key])
+#
+## Store the extracted information as a single JSON file.
+#os.mkdir(folder_path/'out')
+#with open(folder_path/'out/database.json', 'w') as filep:
+#    json.dump(final_dict, filep, indent=4)
+#
+## Store the v2 compatible entry points
+#with open(folder_path/'out/database_v2.json', 'w') as filep:
+#    json.dump(final_dict_v2, filep, indent=4)
+#
+## Store the v2.1 compatible code data
+#with open(folder_path/'out/database_v2_1.json', 'w') as filep:
+#    json.dump(final_dict_v2_1, filep, indent=4)
+
+if "__main__" == __name__:
+    main()