From 919c224cf35d87670b81b81222a256a4cb85f625 Mon Sep 17 00:00:00 2001
From: evenmn <evenmn@mn.uio.no>
Date: Mon, 30 Aug 2021 13:49:06 +0200
Subject: [PATCH 1/2] Found a way to kill LAMMPS automatically when killing the
 Python process

---
 lammps_simulator/__init__.py | 19 +++++++++++++++++++
 1 file changed, 19 insertions(+)

diff --git a/lammps_simulator/__init__.py b/lammps_simulator/__init__.py
index ee1a167..762c9ad 100644
--- a/lammps_simulator/__init__.py
+++ b/lammps_simulator/__init__.py
@@ -1,8 +1,23 @@
 import os
+import sys
+import signal
 import shutil
+#import psutil
 import subprocess
 
 
+def kill_lammps(pid):
+    def signal_handler(sig, frame):    
+        #p = psutil.Process(pid)
+        #p.terminate()
+        os.kill(pid, signal.SIGTERM)
+        raise KeyboardInterrupt
+    
+    signal.signal(signal.SIGINT, signal_handler)
+
+    
+
+
 class Simulator:
     """Initialize class
 
@@ -77,6 +92,8 @@ def run(self, computer=CPU(num_procs=4), stdout=subprocess.DEVNULL,
         main_path = os.getcwd()
         os.chdir(self.wd)
         job_id = computer(self.lmp_script, self.var, stdout, stderr)
+        if computer.slurm == False:
+            kill_lammps(job_id)
         os.chdir(main_path)
         return job_id
 
@@ -95,5 +112,7 @@ def run_custom(self, stdout=subprocess.DEVNULL,
         main_path = os.getcwd()
         os.chdir(self.wd)
         job_id = computer(self.lmp_script, self.var, stdout, stderr)
+        if computer.slurm == False:
+            kill_lammps(job_id)
         os.chdir(main_path)
         return job_id

From 06c698ffc2a5c312ab2c1bf732bd0e0f67cf816d Mon Sep 17 00:00:00 2001
From: evenmn <evenmn@mn.uio.no>
Date: Thu, 10 Mar 2022 13:59:27 +0100
Subject: [PATCH 2/2] Added slurm CPU example

---
 examples/slurm_cpu.py | 8 ++++++++
 1 file changed, 8 insertions(+)
 create mode 100644 examples/slurm_cpu.py

diff --git a/examples/slurm_cpu.py b/examples/slurm_cpu.py
new file mode 100644
index 0000000..a56c26f
--- /dev/null
+++ b/examples/slurm_cpu.py
@@ -0,0 +1,8 @@
+from lammps_simulator import Simulator
+from lammps_simulator.computer import SlurmCPU
+
+computer = SlurmCPU(1, lmp_exec="lmp")
+
+sim = Simulator(directory="simulation")
+sim.set_input_script("in.lammps", temp=300)
+sim.run(computer=computer)