poetry2nix config with broken scipy

calpolyccg · Jun 12, 2024 · 67f902e · 67f902e
1 parent 0a65fdc
commit 67f902e
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Showing 4 changed files with 324 additions and 16 deletions.
diff --git a/flake.lock b/flake.lock
diff --git a/flake.nix b/flake.nix
@@ -2,28 +2,77 @@
   description = "SAPT energy calculator built using MDAnalysis and Psi4 ";
 
   inputs = {
-    nixpkgs.url = "github:nixos/nixpkgs/nixos-unstable";
+    nixpkgs.url = "github:nixos/nixpkgs/nixos-23.11";
     flake-utils.url = "github:numtide/flake-utils";
+    poetry2nix.url = "github:nix-community/poetry2nix";
+    qchem.url = "github:Nix-QChem/NixOS-QChem";
   };
 
-  outputs = { self, nixpkgs, flake-utils}:
+  outputs = { self, nixpkgs, flake-utils, poetry2nix, qchem }:
     flake-utils.lib.eachDefaultSystem (system:
       let
         lib = nixpkgs.lib;
-        pkgs = nixpkgs.legacyPackages.${system};
 
+        pkgs = import nixpkgs {
+          system = system;
+          overlays = [ 
+            qchem.overlays.qchem 
+            poetry2nix.overlays.default
+          ];
+        };
+
+
+        cython = with pkgs.python3Packages; cython_3.overrideAttrs (oldAttrs: rec {
+          version = "3.0.10";
+          src = fetchPypi {
+            pname = "Cython";
+            inherit version;
+            hash = "sha256-3MlnOTMfuFTc9QP5RgdXbP6EiAZsYcpQ39VYNvEy3pk=";
+          };
+        });
+
+        pypkgs-build-reqs = {
+          mdanalysis = [ "setuptools" ];
+          mda-xdrlib = [ "setuptools" ];
+          mmtf-python = [ "setuptools" ];
+          mrcfile = [ "setuptools" ];
+          scipy = [ "setuptools" "wheel" "pybind11" "pythran" ];
+        };
+
+        p2n-overrides = pkgs.poetry2nix.defaultPoetryOverrides.extend (final: prev:
+          builtins.mapAttrs (package: build-reqs:
+            (builtins.getAttr package prev).overridePythonAttrs (old: {
+              buildInputs = (old.buildInputs or [ ]) ++ (builtins.map (pkg: if builtins.isString pkg then builtins.getAttr pkg prev else pkg) build-reqs);
+            })
+          ) pypkgs-build-reqs
+        );
 
+        unfuckScipy = final: prev: {
+          cython = cython;
+          cython_3 = cython;
+          scipy = prev.scipy.overridePythonAttrs (old: {
+            buildInputs = old.buildInputs ++(with final; [ cython setuptools wheel pythran pybind11 ]);
+          });
+        };
+
+        devEnv = pkgs.poetry2nix.mkPoetryEnv {
+          projectDir = ./.;
+          extraPackages = (ps: [ pkgs.qchem.psi4 pkgs.qchem.openmm ]);
+          python = pkgs.python311.override {
+            packageOverrides = pfinal: pprev: {
+              cython = cython;
+              cython_3 = cython;
+            };
+          };
+          overrides = [p2n-overrides unfuckScipy ];
+        };
 
         # DON'T FORGET TO PUT YOUR PACKAGE NAME HERE, REMOVING `throw`
         packageName = "MD-SAPT";
 
       in {
-
-        devShells.default = pkgs.mkShell {
-          buildInputs = [ 
-            pkgs.poetry
-          ];
-        };
+        test.cython = cython;
+        devShells.default = devEnv;
       });
 }