diff --git a/README.md b/README.md index 35420e2..5a17bca 100644 --- a/README.md +++ b/README.md @@ -58,6 +58,9 @@ We recommend installing `astartes` within a virtual environment, using either `v To install `astartes` with support for featurizing molecules, use: `conda install -c conda-forge astartes aimsim`. This will download the base `astartes` package as well as `aimsim`, which is the backend used for molecular featurization. +The PyPI distribution has fewer dependencies for the `molecules` subpackage because it uses `aimsim_core` instead of `aimsim`. +You can achieve this on `conda` by first running `conda install -c conda-forge astartes` and then `pip install aimsim_core` (`aimsim_core` is not available on `conda-forge`). + ### Source To install `astartes` from source for development, see the [Contributing & Developer Notes](#contributing--developer-notes) section. diff --git a/astartes/__init__.py b/astartes/__init__.py index a85fcc2..1512803 100644 --- a/astartes/__init__.py +++ b/astartes/__init__.py @@ -1,7 +1,7 @@ # convenience import to enable 'from astartes import train_test_split' from .main import train_test_split, train_val_test_split -__version__ = "1.2.1" +__version__ = "1.2.2" # DO NOT do this: # from .molecules import train_test_split_molecules