Merge pull request #113 from MolarVerse/hotfix/1.2.1

Hotfix: TrajectoryWriter QMCFC n_atoms fixed

Author: 97gamjak

PQAnalysis/core/cell/cell.py

@@ -233,7 +233,7 @@ def __str__(self) -> str:
         gamma = self.gamma
 
         if self != Cell():
-            return f"Cell({x=}, {y=}, {z=}, {alpha=}, {beta=}, {gamma=})"
+            return f"Cell(x={x}, y={y}, z={z}, alpha={alpha}, beta={beta}, gamma={gamma})"
 
         return "Cell()"
 

PQAnalysis/io/traj_file/trajectory_writer.py

@@ -157,6 +157,10 @@ def _write_header(self, n_atoms: int, cell: Cell = Cell()) -> None:
             The cell of the frame. Default is Cell().
         """
 
+        # If the format is QMCFC, an additional atom is added to the count.
+        if self.format == MDEngineFormat.QMCFC:
+            n_atoms += 1
+
         if cell != Cell():
             print(
                 (

pyproject.toml

@@ -33,7 +33,7 @@ dependencies = [
     "yapf",
     "rich-argparse",
     "Cython",
-    "setuptools",
+    "setuptools<=71.1",
 ]
 
 [project.optional-dependencies]

tests/cli/test_rst2xyz.py

@@ -56,7 +56,7 @@ def test_main(test_with_data_dir, capsys):
 
     captured = capsys.readouterr()
     assert captured.out == """
-4 15.0623 15.0964 20.0232 89.9232 90.2261 120.324
+5 15.0623 15.0964 20.0232 89.9232 90.2261 120.324
 
 X   0.0 0.0 0.0
 C     1.0000000000     1.1000000000     1.2000000000