Fix docs?

metatensor · Jan 26, 2024 · 374b88b · 374b88b
1 parent 5fb18c1
commit 374b88b
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Showing 3 changed files with 6 additions and 2 deletions.
diff --git a/docs/requirements.txt b/docs/requirements.txt
@@ -2,3 +2,5 @@ furo
 sphinx >= 7
 sphinx-toggleprompt
 tomli
+
+ase  # for ASE tutorial
diff --git a/docs/src/tutorials/ase.rst b/docs/src/tutorials/ase.rst
@@ -1,7 +1,7 @@
 Running molecular dynamics in ASE
 =================================
 
-Exported models from `metatensor-models` can be used in `ase`to run
+Exported models from ``metatensor-models`` can be used in ``ase`` to run
 molecular dynamics simulations. Here is an example:
 
 .. literalinclude:: ../../../examples/ase/run_ase.py

diff --git a/examples/ase/run_ase.py b/examples/ase/run_ase.py
@@ -1,4 +1,4 @@
-# tools to run the simulation
+# Import tools to run the simulation
 import ase.build
 import ase.md
 import ase.md.velocitydistribution
@@ -20,11 +20,13 @@
 # Load the model and register it as the energy calculator for these ``atoms``:
 atoms.calc = MetatensorCalculator("exported-model.pt")
 
+# Define the integrator:
 integrator = ase.md.Langevin(
     atoms,
     timestep=1.0 * ase.units.fs,
     temperature_K=300,
     friction=0.1 / ase.units.fs,
 )
 
+# Run the simulation:
 integrator.run(10)