merge

CHANGELOG.md

@@ -4,10 +4,12 @@ All notable changes to this project will be documented in this file.
 The format is based on [Keep a Changelog](http://keepachangelog.com/)
 and this project adheres to [Semantic Versioning](http://semver.org/).
 
-## [develop] - 2024-11-13
+## [0.1.0] - 2024-12-27
 
 ### Added
-- ASIMMODULE: vasp/vasp
+- ASIMMODULE: vasp/* (For running vasp without ASE calculator and using MP sets)
+- ASIMMODULE: active_learning/* (Only basic components of the workflow 
+  and one step example with MACE. expect major improvements in next release)
 - ASIMMODULE: benchmarking/distribution
 - ASIMMODULE: data/collect_images asimmodule
 - CALCULATOR: OMAT24 calculator
@@ -17,10 +19,10 @@ and this project adheres to [Semantic Versioning](http://semver.org/).
 
 ### Changed
 - We now append rather than rewrite to stderr.txt and stdout.txt 
-- Now forcing natural sorting of files in workflows file-based arrays were
+- Now forcing natural sorting of files in workflows file-based arrays which were
   confusing
 
 ### Fixed
 - Bugs in phonopy asimmodule that would give incorrectly sorted EOS energies
 - If an atoms object had unknown keys, writing the output extxyz file would
-  throw an error, now all the ASE sanctioned properties are written
+  throw an error, now only the ASE sanctioned properties are written

tests/asimmodules/workflows/test_distributed.py

@@ -4,6 +4,7 @@
 from glob import glob
 import os
 import pytest
+from natsort import natsorted
 from asimtools.job import (
     create_unitjob,
     DistributedJob,
@@ -37,7 +38,7 @@ def test_distributed(env_input, calc_input, sim_input, tmp_path, request):
     unitjob.submit()
 
     assert load_job_from_directory(wdir).get_status()[1] == 'complete'
-    dirs = glob(str(wdir / 'id*'))
+    dirs = natsorted(glob(str(wdir / 'id*')))
     assert len(dirs) == len(sim_input['args']['subsim_inputs'])
 
     for d in dirs:
@@ -73,15 +74,17 @@ def test_batch_distributed(env_input, calc_input, sim_input, tmp_path, request):
         array_max=array_max,
         skip_failed=skip_failed,
     )
-    dirs = glob(str(wdir / 'id*'))
+    dirs = natsorted(glob(str(wdir / 'id*')))
     assert len(dirs) == len(sim_input['args']['subsim_inputs'])
 
+    # In debug mode for distjob, only the first group will be run
     statuses = ['complete'] * group_size + ['clean'] * (len(dirs) - 1)
+    print("XXXXXXX", statuses, dirs)
     for d_ind, d in enumerate(dirs):
         assert str(d).rsplit('/', maxsplit=1)[-1].startswith('id-')
 
         uj = load_job_from_directory(d)
-        print(uj.workdir, uj.get_status())
+        print('job_info:', uj.workdir, uj.get_status())
         assert uj.get_status()[1] == statuses[d_ind]
 
     # assert distjob.get_status(descend=False) == (True, 'complete')