added example for hoomd/gsd and gromacs

amepproject · Oct 18, 2024 · 3580a00 · 3580a00
1 parent 91a30bf
commit 3580a00
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diff --git a/amep/load.py b/amep/load.py
@@ -101,12 +101,22 @@ def traj(
 
     Shortcuts to load an h5amep file directly:
 
-    >>> traj = amep.load.traj("data/traj.h5amep")
+    >>> traj = amep.load.traj("examples/data/traj.h5amep")
     >>> traj = amep.load.traj(
     ...     "data", trajfile="traj.h5amep", mode="h5amep"
     ... )
     >>> 
 
+    Example for loading GROMACS data:
+
+    >>> path = "examples/data/gromacs/"
+    >>> traj=amep.load.traj(directory=path, mode="gromacs", reload=True)
+
+    Example for loading GSD data
+
+    >>> path="examples/data/hoomd/"
+    >>> traj=amep.load.traj(directory=path, mode="gsd", reload=True)
+
 
     Fix for working with remote files and insufficient access rights:
     Save the h5amep file locally while importing/loading the simulation data

diff --git a/examples/data/gromacs/traj.h5amep b/examples/data/gromacs/traj.h5amep
diff --git a/examples/data/hoomd/traj.h5amep b/examples/data/hoomd/traj.h5amep
diff --git a/examples/data/hoomd/simulated.gsd → examples/data/hoomd/trajectory.gsd b/examples/data/hoomd/simulated.gsd → examples/data/hoomd/trajectory.gsd