From dc33e108a73bb0e6e693856ba11f0aca86c0daf1 Mon Sep 17 00:00:00 2001 From: Alia Lescoulie Date: Wed, 12 Jun 2024 19:02:28 -0700 Subject: [PATCH] get working shell with mdanalysis and rdkit --- flake.nix | 4 +-- poetry.lock | 72 ++--------------------------------------------------- 2 files changed, 3 insertions(+), 73 deletions(-) diff --git a/flake.nix b/flake.nix index 8f1a6b7..c1df4fe 100644 --- a/flake.nix +++ b/flake.nix @@ -99,9 +99,7 @@ packageName = "MD-SAPT"; in { - test.cython = cython; - test.python = python; - devShells.default = devEnv; + devShells.default = devEnv.env; }); } diff --git a/poetry.lock b/poetry.lock index bd7c17a..cc9cc7e 100644 --- a/poetry.lock +++ b/poetry.lock @@ -107,74 +107,6 @@ files = [ docs = ["ipython", "matplotlib", "numpydoc", "sphinx"] tests = ["pytest", "pytest-cov", "pytest-xdist"] -[[package]] -name = "cython" -version = "3.0.10" -description = "The Cython compiler for writing C extensions in the Python language." -category = "main" -optional = false -python-versions = "!=3.0.*,!=3.1.*,!=3.2.*,!=3.3.*,>=2.7" -files = [ - 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