hostname

Author: mkphuthi

CHANGELOG.md

@@ -17,6 +17,7 @@ calculators which return a 3x3 matrix for stress will break. One can modify
 ASE source for this as ASIMTools can't go into the calculator code.
 - asim_check now also reports the job_ids
 - get_atoms now allows addition of FixAtoms constraint
+- output.yaml now includes hostname
 
 ### Changed
 - VASP interface changed to align more with pymatgen

asimtools/scripts/asim_run.py

@@ -8,6 +8,7 @@
 import importlib
 import sys
 import os
+import socket
 from pathlib import Path
 import argparse
 import subprocess
@@ -165,6 +166,8 @@ def main(args=None) -> None:
         job_ids = os.getenv('SLURM_JOB_ID')
         results['job_ids'] = job_ids
 
+    results['hostname'] = socket.gethostname()
+
     job.update_output(results)
     job.complete()