Add benchmark scripts

Fixes #17

A continuation of #81 -- see discussion there.

Author: sirmarcel

benchmark/README.rst

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+``benchmark``: performance sanity checking
+==========================================
+
+This provides a basic benchmarking script intended to catch major performance regressions (or improvements!). It emulates a "training"-style workload of computing energy and forces for a number of similar systems with pre-computed neighborlists and settings. In particular, we run PME forward and backward calculations for supercells of cubic CsCl crystals, in different sizes. Results are stored as a time-stamped ``.yaml`` file, together with some basic system and version information (which is just the output of ``git`` for now).
+
+
+Usage
+-----
+
+First, make sure to install ``torch-pme`` with the right dependencies in a fresh enviroment:
+
+.. code-block:: bash
+
+    pip install .[metatensor,examples]
+
+Then, run
+
+.. code-block:: bash
+
+    python run.py
+
+
+Please include the output ``.yaml`` file in any major pull request. We recommend using a H100 as benchmark GPU (internally, we use the ``kuma`` cluster).

benchmark/geometry.in

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+#===============================================================================
+# Created using the Atomic Simulation Environment (ASE)
+
+# Fri Sep 20 14:44:08 2024
+
+#=======================================================
+lattice_vector 1.0000000000000000 0.0000000000000000 0.0000000000000000 
+lattice_vector 0.0000000000000000 1.0000000000000000 0.0000000000000000 
+lattice_vector 0.0000000000000000 0.0000000000000000 1.0000000000000000 
+atom 0.0000000000000000 0.0000000000000000 0.0000000000000000 Cs
+atom 0.5000000000000000 0.5000000000000000 0.5000000000000000 Cl