From b7120332a882409d3c6cb50fe65c8caebd6d0e53 Mon Sep 17 00:00:00 2001 From: Maximilian Scheurer Date: Wed, 12 Jan 2022 20:26:53 +0100 Subject: [PATCH] add docs --- docs/calculations.rst | 4 ++++ docs/installation.rst | 17 +++++++++++++++++ 2 files changed, 21 insertions(+) diff --git a/docs/calculations.rst b/docs/calculations.rst index 478e3a56..938c77f1 100644 --- a/docs/calculations.rst +++ b/docs/calculations.rst @@ -324,6 +324,10 @@ obtained using the function ``adcc.get_n_threads()``. Plotting spectra ---------------- +.. note:: + For plotting spectra, `Matplotlib `_ + needs to be installed. See :ref:`optional-dependencies` for details. + Having computed a set of ADC excited states as discussed in the previous sections, these can be visualised in a simulated absorption spectrum diff --git a/docs/installation.rst b/docs/installation.rst index 4d60229d..5d231142 100644 --- a/docs/installation.rst +++ b/docs/installation.rst @@ -18,6 +18,9 @@ Please get in touch by `opening an issue `_ if you cannot get adcc to work. +Some specialty features of adcc require extra dependencies (Pandas and +Matplotlib), see :ref:`optional-dependencies` for details. + Installing adcc --------------- @@ -154,6 +157,20 @@ the :ref:`devnotes` will provide you with some useful pointers to get started. +.. _optional-dependencies: + +Optional dependencies for analysis features +------------------------------------------- + +Special functionality, i.e., plotting spectra (:func:`adcc.ExcitedStates.plot_spectrum`) +relies on Matplotlib, which is not installed by default along with adcc due to +its heavy dependencies. Similarly, export of excited states data to `pandas.DataFrame` +requires Pandas (:func:`adcc.ExcitedStates.to_dataframe`). If you want to include these +dependencies directly while installing adcc, you can run ``pip install adcc[analysis]''. +Manual installation via ``pip install matplotlib'' or ``conda install matplotlib'' +is of course also possible. Note that all other core features of adcc still work without +these packages installed. + .. _troubleshooting: