fmt tests (#4857)

MDAnalysis · Dec 24, 2024 · 29deccc · 29deccc
1 parent 9312fa6
commit 29deccc
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Showing 9 changed files with 485 additions and 303 deletions.
diff --git a/package/MDAnalysis/tests/datafiles.py b/package/MDAnalysis/tests/datafiles.py
@@ -1,5 +1,5 @@
 # -*- Mode: python; tab-width: 4; indent-tabs-mode:nil; coding:utf-8 -*-
-# vim: tabstop=4 expandtab shiftwidth=4 softtabstop=4 
+# vim: tabstop=4 expandtab shiftwidth=4 softtabstop=4
 #
 # MDAnalysis --- https://www.mdanalysis.org
 # Copyright (c) 2006-2017 The MDAnalysis Development Team and contributors

diff --git a/package/pyproject.toml b/package/pyproject.toml
@@ -137,6 +137,7 @@ tables\.py
 | MDAnalysis/transformations/.*\.py
 | MDAnalysis/guesser/.*\.py
 | MDAnalysis/converters/.*\.py
+| MDAnalysis/tests/.*\.py
 | MDAnalysis/selections/.*\.py
 )
 '''

diff --git a/testsuite/MDAnalysisTests/data/coordinates/create_data.py b/testsuite/MDAnalysisTests/data/coordinates/create_data.py
@@ -12,7 +12,7 @@ def create_test_trj(uni, fname):
     print(uni.trajectory.ts.__class__)
     with mda.Writer(fname, n_atoms) as w:
         for i in range(5):
-            uni.atoms.positions = 2 ** i * pos
+            uni.atoms.positions = 2**i * pos
             uni.trajectory.ts.time = i
             uni.trajectory.ts.velocities = uni.atoms.positions / 10
             uni.trajectory.ts.forces = uni.atoms.positions / 100
@@ -24,14 +24,15 @@ def create_test_trj(uni, fname):
 
 
 def main():
-    pdb = 'test_topology.pdb'
+    pdb = "test_topology.pdb"
     u = mda.Universe(pdb)
 
-    create_test_trj(u, 'test.xyz')
-    create_test_trj(u, 'test.xtc')
-    create_test_trj(u, 'test.trr')
-    create_test_trj(u, 'test.gro')
-    create_test_trj(u, 'test.dcd')
+    create_test_trj(u, "test.xyz")
+    create_test_trj(u, "test.xtc")
+    create_test_trj(u, "test.trr")
+    create_test_trj(u, "test.gro")
+    create_test_trj(u, "test.dcd")
 
-if __name__ == '__main__':
+
+if __name__ == "__main__":
     main()
diff --git a/testsuite/MDAnalysisTests/data/coordinates/create_h5md_data.py b/testsuite/MDAnalysisTests/data/coordinates/create_h5md_data.py
@@ -8,19 +8,24 @@ def create_test_trj(uni, fname):
     uni.trajectory.ts.dt = 1
     orig_box = np.array([81.1, 82.2, 83.3, 75, 80, 85], dtype=np.float32)
     uni.trajectory.ts.dimensions = orig_box
-    uni.trajectory.units = {'time': 'ps',
-                            'length': 'Angstrom',
-                            'velocity': 'Angstrom/ps',
-                            'force': 'kJ/(mol*Angstrom)'}
+    uni.trajectory.units = {
+        "time": "ps",
+        "length": "Angstrom",
+        "velocity": "Angstrom/ps",
+        "force": "kJ/(mol*Angstrom)",
+    }
     print(uni.trajectory)
     print(uni.trajectory.ts.__class__)
-    with mda.Writer(fname, n_atoms,
-                    positions=True,
-                    velocities=True,
-                    forces=True,
-                    convert_units=False) as w:
+    with mda.Writer(
+        fname,
+        n_atoms,
+        positions=True,
+        velocities=True,
+        forces=True,
+        convert_units=False,
+    ) as w:
         for i in range(5):
-            uni.atoms.positions = 2 ** i * pos
+            uni.atoms.positions = 2**i * pos
             uni.trajectory.ts.time = i
             uni.trajectory.ts.velocities = uni.atoms.positions / 10
             uni.trajectory.ts.forces = uni.atoms.positions / 100
@@ -32,10 +37,11 @@ def create_test_trj(uni, fname):
 
 
 def main():
-    pdb = 'test_topology.pdb'
+    pdb = "test_topology.pdb"
     u = mda.Universe(pdb)
 
-    create_test_trj(u, 'test.h5md')
+    create_test_trj(u, "test.h5md")
 
-if __name__ == '__main__':
+
+if __name__ == "__main__":
     main()