diff --git a/docs/src/dev-docs/utils/index.rst b/docs/src/dev-docs/utils/index.rst index d4418e8a1..02ef681a6 100644 --- a/docs/src/dev-docs/utils/index.rst +++ b/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 diff --git a/docs/src/dev-docs/utils/units.rst b/docs/src/dev-docs/utils/units.rst new file mode 100644 index 000000000..69488d0f6 --- /dev/null +++ b/docs/src/dev-docs/utils/units.rst @@ -0,0 +1,7 @@ +Unit handling +############# + +.. automodule:: metatrain.utils.units + :members: + :undoc-members: + :show-inheritance: diff --git a/docs/src/getting-started/index.rst b/docs/src/getting-started/index.rst index 22737cfd3..6e386f774 100644 --- a/docs/src/getting-started/index.rst +++ b/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 diff --git a/docs/src/getting-started/units.rst b/docs/src/getting-started/units.rst new file mode 100644 index 000000000..a232991ab --- /dev/null +++ b/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.