Merge pull request #266 from glotzerlab/add-flush

Add HOOMDTrajectory.flush

CHANGELOG.rst

@@ -10,6 +10,13 @@ Change Log
 3.x
 ---
 
+3.1.0 (2023-07-??)
+^^^^^^^^^^^^^^^^^^
+
+*Added:*
+
+* ``HOOMDTrajectory.flush`` - flush buffered writes on an open ``HOOMDTrajectory``.
+
 3.0.1 (2023-06-20)
 ^^^^^^^^^^^^^^^^^^
 

gsd/hoomd.py

@@ -1036,6 +1036,10 @@ def __exit__(self, exc_type, exc_value, traceback):
         """Close the file when the context manager exits."""
         self.file.close()
 
+    def flush(self):
+        """Flush all buffered frames to the file."""
+        self._file.flush()
+
 
 def open(name, mode='r'):
     """Open a hoomd schema GSD file.

gsd/test/test_hoomd.py

@@ -33,6 +33,23 @@ def test_append(tmp_path, open_mode):
         assert len(hf) == 5
 
 
+def test_flush(tmp_path, open_mode):
+    """Test that HOOMTrajectory objects flush buffered writes."""
+    frame = gsd.hoomd.Frame()
+    frame.particles.N = 10
+
+    hf = gsd.hoomd.open(name=tmp_path / "test_append.gsd", mode=open_mode.write)
+    for i in range(5):
+        frame.configuration.step = i + 1
+        hf.append(frame)
+
+    hf.flush()
+
+    with gsd.hoomd.open(name=tmp_path / "test_append.gsd",
+                        mode=open_mode.read) as hf:
+        assert len(hf) == 5
+
+
 def create_frame(i):
     """Helper function to create frame objects."""
     frame = gsd.hoomd.Frame()