From 53ff7e626f7801689b59795b2deeb3ef6373da85 Mon Sep 17 00:00:00 2001 From: Nico Date: Sat, 9 Dec 2023 13:25:36 +0100 Subject: [PATCH] fix 2 --- qmctorch/wavefunction/orbitals/norm_orbital.py | 2 -- setup.py | 2 +- 2 files changed, 1 insertion(+), 3 deletions(-) diff --git a/qmctorch/wavefunction/orbitals/norm_orbital.py b/qmctorch/wavefunction/orbitals/norm_orbital.py index d8b346ea..fd73b567 100644 --- a/qmctorch/wavefunction/orbitals/norm_orbital.py +++ b/qmctorch/wavefunction/orbitals/norm_orbital.py @@ -75,7 +75,6 @@ def norm_gaussian_spherical(bas_n, bas_exp): torch.tensor: normalization factor """ - from scipy.special import factorial2 as f2 bas_n = torch.tensor(bas_n) bas_n = bas_n + 1.0 @@ -104,7 +103,6 @@ def norm_slater_cartesian(a, b, c, n, exp): Returns: torch.tensor: normalization factor """ - from scipy.special import factorial2 as f2 lvals = a + b + c + n + 1.0 diff --git a/setup.py b/setup.py index 1c3fdd39..dfc4f30b 100644 --- a/setup.py +++ b/setup.py @@ -41,7 +41,7 @@ ], test_suite='tests', install_requires=['matplotlib', 'numpy', 'argparse', - 'scipy==1.10.1', 'tqdm', 'torch', 'dgl', 'dgllife', + 'scipy', 'tqdm', 'torch', 'dgl', 'dgllife', 'plams', 'pints', 'pyscf', 'mendeleev', 'twiggy', 'plams', 'mpi4py'],