Create nix build of MD-SAPT

calpolyccg · Jun 24, 2024 · 6c0fd6c · 6c0fd6c
1 parent 73e10a1
commit 6c0fd6c
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Showing 3 changed files with 29 additions and 7 deletions.
diff --git a/.gitignore b/.gitignore
@@ -33,6 +33,7 @@ wheels/
 *.egg-info/
 .installed.cfg
 *.egg
+result/
 
 # PyInstaller
 #  Usually these files are written by a python script from a template

diff --git a/flake.nix b/flake.nix
@@ -30,8 +30,6 @@
           mrcfile = [ "setuptools" ];
           griddataformats = [ "setuptools" ];
           pyright = [ "setuptools" ];
-          #matplotlib = [ "pybind11" ];
-          #scipy = [ "setuptools" "wheel" "pybind11" "pythran" ];
         };
 
         p2n-overrides = pkgs.poetry2nix.defaultPoetryOverrides.extend (final: prev:
@@ -60,16 +58,35 @@
           overrides = [ p2n-overrides unfuckScipy unfuckNumpy ]; #unfuckScipy ];
         };
 
+        nonPoetryPkgs = final: prev: {
+          psi4 = pkgs.qchem.psi4;
+          openmm = pkgs.qchem.openmm;
+          pdbfixer = pkgs.qchem.pdbfixer;
+        };
+
         devEnv = pkgs.mkShell {
-          propagatedBuildInputs = [ poetryEnv];
+          propagatedBuildInputs = [ poetryEnv ];
           buildInputs = with pkgs; [pkgs.qchem.psi4 pkgs.qchem.openmm pkgs.qchem.pdbfixer pkgs.act ];
         };
 
+
         # DON'T FORGET TO PUT YOUR PACKAGE NAME HERE, REMOVING `throw`
         packageName = "MD-SAPT";
 
+
+        app = pkgs.poetry2nix.mkPoetryApplication {
+          projectDir = ./.;
+          python = python;
+          overrides = [ p2n-overrides nonPoetryPkgs unfuckScipy unfuckNumpy ];
+
+        };
+
+
       in {
+        packages.${packageName} = app;
+        packages.default = self.packages.${system}.${packageName};
         devShells.default = devEnv;
+
       });
 }
 
diff --git a/pyproject.toml b/pyproject.toml
@@ -1,8 +1,11 @@
 [tool.poetry]
 name = "mdsapt"
-version = "2.0.3"
+version = "2.0.4"
 description = "SAPT energy calculator built using MDAnalysis and Psi4"
-authors = ["Alia Lescoulie <alia.lescoulie@gmail.com>"]
+authors = [
+    "Alia Lescoulie <alia.lescoulie@gmail.com>",
+    "Astrid Yu <astrid@astrid.tech",
+    "Ashley Ringer McDonald <armcdona@calpoly.edu"]
 license = "GPL-3.0"
 readme = "README.md"
 
@@ -22,8 +25,9 @@ pytest-cov = "^5.0.0"
 autopep8 = "^2.2.0"
 pydantic = "^2.7.4"
 
-
-
 [build-system]
 requires = ["poetry-core"]
 build-backend = "poetry.core.masonry.api"
+
+[tool.poetry.scripts]
+mdsapt = "mdsapt:cli"