diff --git a/flake.nix b/flake.nix index c1df4fe..8a8a2b5 100644 --- a/flake.nix +++ b/flake.nix @@ -88,18 +88,22 @@ # }); #}; - devEnv = pkgs.poetry2nix.mkPoetryEnv { + poetryEnv = pkgs.poetry2nix.mkPoetryEnv { projectDir = ./.; - #extraPackages = (ps: [ pkgs.qchem.psi4 pkgs.qchem.openmm ]); python = python; overrides = [ p2n-overrides unfuckScipy unfuckNumpy ]; #unfuckScipy ]; }; + devEnv = pkgs.mkShell { + propagatedBuildInputs = [ poetryEnv]; + buildInputs = with pkgs; [pkgs.qchem.psi4 pkgs.qchem.openmm ]; + }; + # DON'T FORGET TO PUT YOUR PACKAGE NAME HERE, REMOVING `throw` packageName = "MD-SAPT"; in { - devShells.default = devEnv.env; + devShells.default = devEnv; }); }