Installing AIMNet2 into an environment with anything else is difficult or often impossible. This is because the pyproject.toml file specifies versions for lots of dependencies that are either overly specific or out of date. It requires numpy 1.x, which makes it incompatible with a lot of modern software. It also specifies very specific versions of lots of other packages, such as ASE 3.22.1, numba 0.60, h5py 3.12, etc. This makes version conflicts very likely.
Even installing into a clean environment fails on any python newer than 3.12.
$ conda create --name aimnet2 python=3.13
$ conda activate aimnet2
$ pip install git+https://github.com/isayevlab/aimnetcentral.git
fails with an exception because of the outdated version of numba it requires.
Installing AIMNet2 into an environment with anything else is difficult or often impossible. This is because the pyproject.toml file specifies versions for lots of dependencies that are either overly specific or out of date. It requires numpy 1.x, which makes it incompatible with a lot of modern software. It also specifies very specific versions of lots of other packages, such as ASE 3.22.1, numba 0.60, h5py 3.12, etc. This makes version conflicts very likely.
Even installing into a clean environment fails on any python newer than 3.12.
fails with an exception because of the outdated version of numba it requires.