Merge pull request mala-project#645 from mala-project/feature-update-requirements

Update requirements

Author: RandomDefaultUser

docs/source/install/installing_mala.rst

@@ -7,15 +7,16 @@ Prerequisites
 MALA supports any Python version starting from ``3.10.4``. No upper limit on
 Python versions are enforced. The most recent *tested* version is ``3.10.12``.
 
-MALA requires ``torch`` in order to function. As the installation of torch
-depends highly on the architecture you are using, ``torch`` will not
-automatically be installed alongside MALA. Please obtain a suitable version
-of ``torch`` from the `official website <https://pytorch.org/>`_ before
-continuing.
-
 Installing the Python library
 *****************************
 
+MALA requires ``torch`` (https://pytorch.org). We install the latest
+GPU-enabled version (see ``requirements.txt``),
+unless you have ``torch`` already installed (for example a version that supports
+AMD's ROCm a specific CUDA version).
+
+To install the MALA package
+
 * Download the MALA repository, e.g., with ``git clone git@github.com:mala-project/mala.git``
 * Change into the directory you cloned the repository to
 * Install MALA via ``pip install -e .[options]``
@@ -26,6 +27,7 @@ The following options are available:
   the version and thus needed for large code development (developers)
 - ``opt``: Installs ``oapackage``, so that the orthogonal array
   method may be used for large scale hyperparameter optimization (advanced users)
+- ``mpi``: Installs ``mpi4py`` for MPI parallelization (advanced users)
 - ``test``: Installs ``pytest`` which allows users to test the code (developers)
 - ``doc``: Installs all dependencies for building the documentary locally (developers)
 

requirements.txt

@@ -1,5 +1,7 @@
-# See install/README.md
-##torch
+# The requirement below makes sure we have torch installed, even if that will
+# pull the latest GPU torch in case the user's environment may be misconfigured
+# such that a pre-installed torch is not found.
+torch
 
 ase
 mpmath

setup.py

@@ -17,6 +17,7 @@
 extras = {
     "dev": ["bump2version"],
     "opt": ["oapackage", "scikit-learn"],
+    "mpi": ["mpi4py"],
     "test": ["pytest", "pytest-cov"],
     "doc": open("docs/requirements.txt").read().splitlines(),
     "experimental": ["asap3", "dftpy", "minterpy"],