oh-my-batch 0.5.2__py3-none-any.whl → 0.5.4__py3-none-any.whl

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/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/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.dist-info → oh_my_batch-0.5.4.dist-info}/METADATA

@@ -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.dist-info → oh_my_batch-0.5.4.dist-info}/RECORD

@@ -2,14 +2,14 @@ oh_my_batch/__init__.py,sha256=BsRNxZbqDWfaIZJGxzIDqCubRWztMGFDceW08TECuFs,98
 oh_my_batch/__main__.py,sha256=sWyFZMwWNvhkanwZSJRGfBBDoIevhC028dTSB67i6yI,61
 oh_my_batch/assets/__init__.py,sha256=Exub46UbQaz2V2eXpQeiVfnThQpXaNeuyjlGY6gBSZc,130
 oh_my_batch/assets/functions.sh,sha256=LaiavZBu84D7C1r-dWhf91vPTuHXCMV1DQZUIPVQnjE,1001
-oh_my_batch/batch.py,sha256=1aVLP2KAbfNo0Asw7khh5HGCrh1PbYLNXLmiR-sWWcs,3988
+oh_my_batch/batch.py,sha256=i3q1zY2li-YyN_99zjlpNJlZqqF5PSO3hwW1e0_N2VE,3958
 oh_my_batch/cli.py,sha256=Jyz8q2pUYke3mfJS6F_G9S9hApddgXxQw1BsN6Kfkjc,553
-oh_my_batch/combo.py,sha256=6WorlC25L0AbbvXoJm_3JxnbGWWdG2VCH5Gm5vopeh4,10796
-oh_my_batch/job.py,sha256=8qFYscHGzIQhX-HrAGxCCv7h2T8Ls1Fj0gmNEBdP5Go,7227
+oh_my_batch/combo.py,sha256=2d-vbKnn_UGKfnOp85le2vxiqj_qJXoIB4dAYJ8So_4,10885
+oh_my_batch/job.py,sha256=Va-l24R6GxyqX2Ca5w6tr7hWgmJgQQRMHLjnlPAWkR4,7224
 oh_my_batch/misc.py,sha256=G_iOovRCrShBJJCc82QLN0CvMqW4adOefEoY1GedEiw,452
 oh_my_batch/util.py,sha256=5ve2QcviuF0UHFLrsXmjMTj0ogXJ4g05q1y-yWCFuOk,2409
-oh_my_batch-0.5.2.dist-info/LICENSE,sha256=OXLcl0T2SZ8Pmy2_dmlvKuetivmyPd5m1q-Gyd-zaYY,35149
-oh_my_batch-0.5.2.dist-info/METADATA,sha256=ol5L2beaEHsy8rQ6aLnorf-DtAnytL-a_rDodkMNOM0,5174
-oh_my_batch-0.5.2.dist-info/WHEEL,sha256=sP946D7jFCHeNz5Iq4fL4Lu-PrWrFsgfLXbbkciIZwg,88
-oh_my_batch-0.5.2.dist-info/entry_points.txt,sha256=ZY2GutSoNjjSyJ4qO2pTeseKUFgoTYdvmgkuZZkwi68,77
-oh_my_batch-0.5.2.dist-info/RECORD,,
+oh_my_batch-0.5.4.dist-info/LICENSE,sha256=OXLcl0T2SZ8Pmy2_dmlvKuetivmyPd5m1q-Gyd-zaYY,35149
+oh_my_batch-0.5.4.dist-info/METADATA,sha256=diLWMY_cgqxHdh48i9YxBgx11eCM12L2FMJJM2ujjIQ,5468
+oh_my_batch-0.5.4.dist-info/WHEEL,sha256=sP946D7jFCHeNz5Iq4fL4Lu-PrWrFsgfLXbbkciIZwg,88
+oh_my_batch-0.5.4.dist-info/entry_points.txt,sha256=ZY2GutSoNjjSyJ4qO2pTeseKUFgoTYdvmgkuZZkwi68,77
+oh_my_batch-0.5.4.dist-info/RECORD,,