From b9d665c1fcdff407ee5ae59b4de8c9dda89ec50b Mon Sep 17 00:00:00 2001
From: Doron Behar <doron.behar@gmail.com>
Date: Tue, 17 Sep 2024 16:08:11 +0300
Subject: [PATCH] lammps: use PYTHON package by default

Makes this warning by PyLammps go away:

> WARNING: run thermo data not captured since PYTHON LAMMPS package is not enabled
---
 .../science/molecular-dynamics/lammps/default.nix             | 4 +++-
 1 file changed, 3 insertions(+), 1 deletion(-)

diff --git a/pkgs/applications/science/molecular-dynamics/lammps/default.nix b/pkgs/applications/science/molecular-dynamics/lammps/default.nix
index 40529487b655..bd88387a1ce8 100644
--- a/pkgs/applications/science/molecular-dynamics/lammps/default.nix
+++ b/pkgs/applications/science/molecular-dynamics/lammps/default.nix
@@ -6,6 +6,7 @@
 , fftw
 , blas
 , lapack
+, python3
 , cmake
 , autoAddDriverRunpath
 , pkg-config
@@ -36,6 +37,7 @@
   ML-SNAP = true;
   SRD = true;
   REAXFF = true;
+  PYTHON = true;
 }
 # Extra cmakeFlags to add as "-D${attr}=${value}"
 , extraCmakeFlags ? {}
@@ -87,7 +89,7 @@ stdenv.mkDerivation (finalAttrs: {
     blas
     lapack
     gzip
-  ] ++ extraBuildInputs
+  ] ++ lib.optionals packages.PYTHON [ python3 ] ++ extraBuildInputs
   ;
 
   postInstall = ''