add fast_cve to labpdfprocapp.py and some other fixes

pyproject.toml

@@ -42,6 +42,9 @@ template = "{tag}"
 dev_template = "{tag}"
 dirty_template = "{tag}"
 
+[project.scripts]
+labpdfproc = "diffpy.labpdfproc.labpdfprocapp:main"
+
 [tool.setuptools.packages.find]
 where = ["src"]  # list of folders that contain the packages (["."] by default)
 include = ["*"]  # package names should match these glob patterns (["*"] by default)

src/diffpy/labpdfproc/labpdfprocapp.py

@@ -1,6 +1,7 @@
 import sys
 from argparse import ArgumentParser
 
+from diffpy.labpdfproc.fast_cve import apply_fast_corr, fast_compute_cve
 from diffpy.labpdfproc.functions import apply_corr, compute_cve
 from diffpy.labpdfproc.tools import known_sources, load_metadata, preprocessing_args
 from diffpy.utils.parsers.loaddata import loadData
@@ -64,14 +65,20 @@ def get_args(override_cli_inputs=None):
         action="store_true",
         help="The absorption correction will be output to a file if this "
         "flag is set. Default is that it is not output.",
-        default="tth",
     )
     p.add_argument(
         "-f",
         "--force-overwrite",
         action="store_true",
         help="Outputs will not overwrite existing file unless --force is specified.",
     )
+    p.add_argument(
+        "-b",
+        "--brute-force",
+        action="store_true",
+        help="The absorption correction will be computed using brute-force calculation "
+        "if this flag is set. Default is using fast calculation. ",
+    )
     p.add_argument(
         "-u",
         "--user-metadata",
@@ -134,11 +141,20 @@ def main():
             metadata=load_metadata(args, filepath),
         )
 
-        absorption_correction = compute_cve(input_pattern, args.mud, args.wavelength)
-        corrected_data = apply_corr(input_pattern, absorption_correction)
+        if args.brute_force:
+            absorption_correction = compute_cve(input_pattern, args.mud, args.wavelength)
+            corrected_data = apply_corr(input_pattern, absorption_correction)
+        else:
+            if args.mud > 6 or args.mud < 0.5:
+                sys.exit(
+                    "mu*D is out of the acceptable range (0.5 to 6) for fast calculation. "
+                    "Please rerun with a value within this range or use -b enable brute-force calculation. "
+                )
+            absorption_correction = fast_compute_cve(input_pattern, args.mud, args.wavelength)
+            corrected_data = apply_fast_corr(input_pattern, absorption_correction)
+
         corrected_data.name = f"Absorption corrected input_data: {input_pattern.name}"
         corrected_data.dump(f"{outfile}", xtype="tth")
-
         if args.output_correction:
             absorption_correction.dump(f"{corrfile}", xtype="tth")
 

src/diffpy/labpdfproc/tests/test_tools.py

@@ -312,6 +312,7 @@ def test_load_metadata(mocker, user_filesystem):
             "wavelength": 0.71,
             "output_directory": str(Path.cwd().resolve()),
             "xtype": "tth",
+            "brute_force": False,
             "key": "value",
             "username": "cli_username",
             "email": "[email protected]",