Documentation

docs/src/dev-docs/utils/index.rst

@@ -23,3 +23,4 @@ This is the API for the ``utils`` module of ``metatrain``.
    omegaconf
    output_gradient
    per_atom
+   units

docs/src/dev-docs/utils/units.rst

@@ -0,0 +1,7 @@
+Unit handling
+#############
+
+.. automodule:: metatrain.utils.units
+    :members:
+    :undoc-members:
+    :show-inheritance:

docs/src/getting-started/index.rst

@@ -12,3 +12,4 @@ This sections describes how to install the package, and its most basic commands.
    advanced_base_config
    override
    checkpoints
+   units

docs/src/getting-started/units.rst

@@ -0,0 +1,12 @@
+Units
+=====
+
+``metatrain`` will always work with the units as provided by the user, and all logs will
+be in the same units. In other terms, ``metatrain`` does not perform any unit
+conversion. The only exception is the logging of energies in ``meV`` if the energies are
+declared to be in ``eV``, for consistency with common practice and other codes.
+
+Although not mandatory, the user is encouraged to specify the units of their datasets
+in the input files, so that the logs can be more informative and, more importantly, in
+order to make the resulting exported models usable in simulation engines (which instead
+require the units to be specified) without unpleasant surprises.