Initial commit of refinement submodule

nafuma/xrd/__init__.py

@@ -1 +1 @@
-from . import io, plot
+from . import io, plot, refinement

nafuma/xrd/refinement.py

@@ -0,0 +1,34 @@
+import os
+import shutil
+import time
+import datetime
+
+import nafuma.auxillary as aux
+
+def make_big_inp(data: dict, options={}):
+
+    required_options = ['output', 'overwrite', 'backup', 'backup_path']
+
+    default_options = {
+        'output': 'big.inp', # Name of the output .INP file
+        'overwrite': False, # Toggles overwrite on / off
+        'backup': True, # Toggles backup on / off. Makes a backup of the file if it already exists. Only runs if overwrite is enabled.
+        'backup_dir': 'backup' # Specifies the path where the backup files should be located
+    }
+
+    options = aux.update_options(options=options, required_options=required_options, default_options=default_options)
+
+
+    # Raises exception if files exists and overwrite is not enabled
+    if not options['overwrite']:
+        if os.path.exists(options['output']):
+            raise Exception(f'Overwrite disabled and file already exists: {options["output"]}')
+
+
+    # Makes a backup of file
+    elif options['backup'] and os.path.exists(options['output']):
+        aux.backup_file(filename=options['output'], backup_dir=options['backup_dir'])
+
+
+
+