Initial public commit of this basic MD code

Simulation of interacting particles

1 files changed, 46 insertions, 0 deletions

diff --git a/shell.nix b/shell.nix
new file mode 100644
index 0000000..625f7ea
--- /dev/null
+++ b/shell.nix
@@ -0,0 +1,46 @@
+{ pkgs ? import <nixpkgs> { }, ... }:
+
+pkgs.stdenvNoCC.mkDerivation rec {
+  name = "pycl-env";
+  env = pkgs.buildEnv { name = name; paths = buildInputs; };
+
+  buildInputs = let
+    custom-python = let
+      packageOverrides = self: super: {
+        pyopencl = super.pyopencl.overridePythonAttrs(old: rec {
+          buildInputs = with pkgs; [
+            opencl-headers ocl-icd
+            python38Packages.pybind11
+            libGL
+            libGLU
+          ];
+        # Enable OpenGL integration and fix build
+          preBuild = ''
+            python configure.py --cl-enable-gl
+            export HOME=/tmp/pyopencl
+          '';
+        });
+      };
+    in pkgs.python3.override { inherit packageOverrides; };
+
+    local-python = custom-python.withPackages (python-packages: with python-packages; [
+      numpy
+      scipy
+      pyopencl setuptools
+      pyopengl pyrr
+      matplotlib
+    ]);
+
+  in [
+    local-python
+    pkgs.opencl-info
+    pkgs.universal-ctags
+  ];
+
+  shellHook = ''
+    export NIX_SHELL_NAME="${name}"
+    export PYTHONPATH="$PWD/interacticle:$PYTHONPATH"
+    export PYOPENCL_COMPILER_OUTPUT=1
+    export PYTHONDONTWRITEBYTECODE=1
+  '';
+}