Xia2 on Windows and AceDRG testing (#124)

Author: paulsbond

CHANGELOG.md

@@ -1,5 +1,10 @@
 # CCP4i2 Changelog
 
+## [2.5.2] - 2026-02-06
+
+- Xia2 DIALS only supports image directory on Windows
+- Testing AceDRG atom IDs do not contain spaces
+
 ## [2.5.1] - 2026-02-05
 
 - Fix to spaces/quoting in AceDRG atom name matching

VERSION

@@ -1 +1 @@
-v2.5.1
+v2.5.2

core/version.params.xml

@@ -5,8 +5,8 @@
     <function>PARAMS</function>
     <pluginName>ccp4i2</pluginName>
     <userId></userId>
-    <creationTime>05/Feb/2026</creationTime>
-    <ccp4iVersion>2.5.1</ccp4iVersion>
+    <creationTime>06/Feb/2026</creationTime>
+    <ccp4iVersion>2.5.2</ccp4iVersion>
     <pluginVersion></pluginVersion>
   </ccp4i2_header>
 </ccp4i2>

test/i2run/test_acedrg.py

@@ -95,7 +95,9 @@ def check_output(job: Path, code: str):
     if len(code) <= 3:
         gemmi.read_pdb(str(job / f"{code}.pdb"))
     doc = gemmi.cif.read(str(job / f"{code}.cif"))
-    gemmi.make_chemcomp_from_block(doc[-1])
+    comp = gemmi.make_chemcomp_from_block(doc[-1])
+    for atom in comp.atoms:
+        assert " " not in atom.id
 
 
 # These tests crashes as acedrg or metalCoord crash themselves, not an i2 problem.

test/i2run/test_xia2.py

@@ -17,13 +17,23 @@ def image_dir_fixture():
                 yield tmpDir
 
 
-def run_test(task, image_dir):
+def run_test_from_image_file(task, image_dir):
     args = [task]
     args += ["--IMAGE_FILE"]
     args += ["imageFile/baseName=th_8_2_0001.cbf"]
     args += ["imageFile/relPath=" + image_dir]
     args += ["imageStart=1"]
     args += ["imageEnd=20"]
+    run_test(args)
+
+
+def run_test_from_image_directory(task, image_dir):
+    args = [task]
+    args += ["--IMAGE_DIRECTORY", str(image_dir)]
+    run_test(args)
+
+
+def run_test(args):
     with i2run(args) as job:
         for name in ("freer", "NATIVE_SWEEP1_INTEGRATE", "obs"):
             read_mtz_file(str(job / f"AUTOMATIC_DEFAULT_{name}.mtz"))
@@ -34,10 +44,15 @@ def run_test(task, image_dir):
         assert int(re.search(r"Total unique +(\d+)", log).group(1)) > 11000
 
 
-def test_xia2_dials(image_dir):
-    run_test("xia2_dials", image_dir)
+@mark.skipif(platform == "win32", reason="Not supported on Windows with Python 3.9 xia2")
+def test_xia2_dials_file(image_dir):
+    run_test_from_image_file("xia2_dials", image_dir)
+
+
+def test_xia2_dials_directory(image_dir):
+    run_test_from_image_directory("xia2_dials", image_dir)
 
 
 @mark.skipif(platform == "win32", reason="Not supported on Windows")
-def test_xia2_xds(image_dir):
-    run_test("xia2_xds", image_dir)
+def test_xia2_xds_file(image_dir):
+    run_test_from_image_file("xia2_xds", image_dir)

wrappers/xia2_dials/script/xia2_dials_gui.py

@@ -5,6 +5,8 @@
 #  Acknowledgements: based on code by Graeme Winter and Martin Noble.
 #
 
+import platform
+
 from PySide2 import QtGui, QtWidgets, QtCore
 
 from qtgui.CCP4TaskWidget import CTaskWidget
@@ -27,25 +29,34 @@ def drawContents(self):
 
         # Input data
         self.openFolder(folderFunction="inputData")
-        self.createLine(
-            [
-                "tip",
-                "Provide either the parent directory of the "
-                "dataset(s), or pick one image from each",
-                "subtitle",
-                "Locate datasets",
-            ]
-        )
-        self.openSubFrame(frame=True)
-
-        self.createLine(
-            ["widget", "-title", "Choose one image from each dataset...", "IMAGE_FILE"]
-        )
-        self.createLine(
-            ["advice", "...Or let xia2 find datasets under a parent directory"]
-        )
-        self.createLine(["widget", "IMAGE_DIRECTORY"])
-        self.closeSubFrame()
+        # Python 3.9 xia2 only supports directories on Windows
+        # This check should be removed when a newer version of xia2 is available
+        if platform.system() == "Windows":
+            self.createLine(["subtitle", "Locate datasets"])
+            self.openSubFrame(frame=True)
+            self.createLine(["advice", "Let xia2 find datasets under a parent directory"])
+            self.createLine(["widget", "IMAGE_DIRECTORY"])
+            self.closeSubFrame()
+        else:
+            self.createLine(
+                [
+                    "tip",
+                    "Provide either the parent directory of the "
+                    "dataset(s), or pick one image from each",
+                    "subtitle",
+                    "Locate datasets",
+                ]
+            )
+            self.openSubFrame(frame=True)
+            self.createLine(
+                ["widget", "-title", "Choose one image from each dataset...", "IMAGE_FILE"]
+            )
+            self.connectDataChanged("IMAGE_FILE", self.handleImageFile)
+            self.createLine(
+                ["advice", "...Or let xia2 find datasets under a parent directory"]
+            )
+            self.createLine(["widget", "IMAGE_DIRECTORY"])
+            self.closeSubFrame()
 
         # Basic parameters
         self.createLine(
@@ -62,7 +73,6 @@ def drawContents(self):
             drawFolder=self.drawAdvanced,
         )
 
-        self.connectDataChanged("IMAGE_FILE", self.handleImageFile)
         self.connectDataChanged("IMAGE_DIRECTORY", self.handleImageDirectory)
         self.connectDataChanged("dials__index__method", self.handleIndexMethod)
         self.handleImageFile()
@@ -88,7 +98,10 @@ def handleImageDirectory(self):
             self.container.inputData.IMAGE_FILE.setQualifiers({"listMinLength": 0})
         else:
             self.container.inputData.IMAGE_FILE.setQualifiers({"listMinLength": 1})
-        self.getWidget("IMAGE_FILE").validate()
+        # Python 3.9 xia2 only supports directories on Windows
+        # This check should be removed when a newer version of xia2 is available
+        if platform.system() != "Windows":
+            self.getWidget("IMAGE_FILE").validate()
 
     @QtCore.Slot()
     def handleIndexMethod(self):