oh-my-batch 0.5.2__tar.gz → 0.5.4__tar.gz

{oh_my_batch-0.5.2 → oh_my_batch-0.5.4}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: oh-my-batch
-Version: 0.5.2
+Version: 0.5.4
 Summary: 
 License: GPL
 Author: weihong.xu
@@ -37,6 +37,9 @@ pip install oh-my-batch
 
 ## Examples
 * [TESLA workflow](./examples/tesla/): A customizable active learning workflow for training machine learning potentials.
+* [TESLA PIMD workflow](./examples/tesla-pimd/): A customizable active learning workflow for training machine learning potentials with path integral molecular dynamics.
+* [LAMMPS benchmark](./examples/lammps-benchmark/): Find out the best MPI and OpenMP setup for LAMMPS through benchmarking.
+
 
 ## Use cases
 

{oh_my_batch-0.5.2 → oh_my_batch-0.5.4}/README.md

@@ -19,6 +19,9 @@ pip install oh-my-batch
 
 ## Examples
 * [TESLA workflow](./examples/tesla/): A customizable active learning workflow for training machine learning potentials.
+* [TESLA PIMD workflow](./examples/tesla-pimd/): A customizable active learning workflow for training machine learning potentials with path integral molecular dynamics.
+* [LAMMPS benchmark](./examples/lammps-benchmark/): Find out the best MPI and OpenMP setup for LAMMPS through benchmarking.
+
 
 ## Use cases
 

{oh_my_batch-0.5.2 → oh_my_batch-0.5.4}/oh_my_batch/batch.py

@@ -2,7 +2,6 @@ import shlex
 import os
 
 from .util import split_list, ensure_dir, expand_globs, mode_translate
-from .assets import get_asset
 
 
 class BatchMaker:

{oh_my_batch-0.5.2 → oh_my_batch-0.5.4}/oh_my_batch/combo.py

@@ -263,6 +263,9 @@ class ComboMaker:
         return self
 
     def show_combos(self):
+        """
+        Show all combos in a human-readable format for debugging
+        """
         combos = self._make_combos()
         if not combos:
             print("No combos")

{oh_my_batch-0.5.2 → oh_my_batch-0.5.4}/oh_my_batch/job.py

@@ -87,14 +87,15 @@ class BaseJobManager:
                 break
 
             time.sleep(interval)
+
+        error = False
         for job in jobs:
-            error = False
             if not JobState.is_success(job['state']):
                 logger.error('Job %s failed', job['script'])
                 error = True
-        if error:
+        if error and wait:
             raise RuntimeError('Some jobs failed')
-    
+
     def wait(self, *job_ids, timeout=None, interval=10):
         """
         Wait for jobs to finish
@@ -135,7 +136,7 @@ class BaseJobManager:
 
     def _update_state(self, jobs: List[dict]):
         raise NotImplementedError
-    
+
     def _submit_job(self, job: dict, submit_opts: str):
         raise NotImplementedError
 
@@ -170,7 +171,7 @@ class Slurm(BaseJobManager):
                     break
             else:
                 logger.error('Job %s not found in sacct output', job['id'])
-        return jobs 
+        return jobs
 
     def _submit_job(self, job:dict, submit_opts:str):
         submit_cmd = f'{self._sbatch_bin} {submit_opts} {job["script"]}'

{oh_my_batch-0.5.2 → oh_my_batch-0.5.4}/pyproject.toml

@@ -1,6 +1,6 @@
 [tool.poetry]
 name = "oh-my-batch"
-version = "0.5.2"
+version = "0.5.4"
 description = ""
 authors = ["weihong.xu <xuweihong.cn@gmail.com>"]
 license = "GPL"