From 422ac08a11905437f7834661760a98bad531111d Mon Sep 17 00:00:00 2001 From: Valerij Talagayev <82884038+talagayev@users.noreply.github.com> Date: Sun, 22 Sep 2024 00:54:03 +0200 Subject: [PATCH] Update environment.yml --- environment.yml | 32 ++++++++++++++++---------------- 1 file changed, 16 insertions(+), 16 deletions(-) diff --git a/environment.yml b/environment.yml index a4459b39..6d1570fb 100644 --- a/environment.yml +++ b/environment.yml @@ -10,22 +10,22 @@ dependencies: - versioningit~=2.0 - pytest>=6.1.2 - pytest-runner - - numpy=1.23.4 - - plip=2.3.0 - - requests>=2.28.1 - - rdkit>=2022.03.5 - - mdtraj=1.9.7 - - pdbfixer=1.8.1 - - openff-toolkit=0.11.1 - - openmmforcefields=0.11.2 - - cudatoolkit>=11.7.0 - - cuda-python>=11.7.1 - - MDAnalysis>=2.3.0 - - pytest-shutil>=1.7.0 - - flask>=2.2.2 - - cairosvg=2.7.1 - - nglview=3.0.6 - - numba>=0.59.1 + - numpy + - plip + - requests + - rdkit + - mdtraj + - pdbfixer + - openff-toolkit + - openmmforcefields + - cudatoolkit + - cuda-python + - MDAnalysis + - pytest-shutil + - flask + - cairosvg + - nglview + - numba - jupyter # Add any additional runtime dependencies from pyproject.toml here # - package_name=version