update get files for openlab. Files are now sorted

Author: Konrad1991

openlab/openlab.py

@@ -6,13 +6,20 @@
 from typeguard import typechecked
 from typing import List
 
-
 @typechecked
 def get_files(path: str) -> List[str]:
     fs = [os.path.join(path, f) for f in os.listdir(path) if f.endswith(".cdf")]
-    assert len(fs) > 0, "No files found"
-    return fs
+    assert fs, "No files found"
+
+    def natkey(p: str):
+        name = os.path.basename(p)
+        is_spectra = 1 if "_spectra" in name else 0
+        base = name.replace("_spectra", "")
+        parts = re.split(r"(\d+)", base)
+        parts = [int(x) if x.isdigit() else x.lower() for x in parts]
+        return (parts, is_spectra)
 
+    return sorted(fs, key=natkey)
 
 # Attributes
 @typechecked

tests/openlab_test.py

@@ -8,16 +8,14 @@ def test_read_attr():
     assert attr.shape == (12, 49)
     assert attr["detector_unit"][1] == "mAU"
 
-
 test_read_attr()
 
 
 def test_read_ls():
     data = bp.read_lc(path)
     assert data.shape == (48000, 3)
     assert data.columns.tolist() == ["RetentionTime", "DetectorSignal", "wavelength"]
-    assert all(data["wavelength"].unique() == [254, 550, 280, 450, 210, 230, 366, 580])
-
+    assert all(data["wavelength"].unique() == [210, 230, 254, 280, 366, 450, 550, 580])
 
 test_read_ls()
 
@@ -28,5 +26,4 @@ def test_read_ms():
     assert ms[0].shape == (1358778, 3)
     assert ms[1].shape == (1324471, 3)
 
-
 test_read_ms()