westpa 2022.9__tar.gz → 2022.11__tar.gz

{westpa-2022.9/src/westpa.egg-info → westpa-2022.11}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: westpa
-Version: 2022.9
+Version: 2022.11
 Summary: WESTPA is a package for constructing and running stochastic simulations using the "weighted ensemble" approach of Huber and Kim (1996).
 Home-page: http://github.com/westpa/westpa
 License: MIT

{westpa-2022.9 → westpa-2022.11}/src/westpa/_version.py

@@ -8,11 +8,11 @@ import json
 
 version_json = '''
 {
- "date": "2024-05-22T14:48:11-0400",
+ "date": "2024-07-02T19:19:53-0400",
  "dirty": false,
  "error": null,
- "full-revisionid": "ce236bb304b11302a982af2ecb1f8cbb403d09f4",
- "version": "2022.09"
+ "full-revisionid": "a2d390ea5ff8681246351e21a0bdeaeedc00f366",
+ "version": "2022.11"
 }
 '''  # END VERSION_JSON
 

{westpa-2022.9 → westpa-2022.11}/src/westpa/cli/core/w_truncate.py

@@ -1,5 +1,5 @@
-import argparse
 import logging
+from argparse import ArgumentParser
 
 import westpa
 
@@ -14,7 +14,7 @@ traj_segs directory) is deleted or moved for the corresponding iterations.
 
 
 def entry_point():
-    parser = argparse.ArgumentParser(
+    parser = ArgumentParser(
         'w_truncate',
         description='''\
     Remove all iterations after a certain point in a WESTPA simulation.
@@ -30,7 +30,7 @@ def entry_point():
         metavar='WEST_H5FILE',
         help='''Take WEST data from WEST_H5FILE (default: read from the HDF5 file specified in west.cfg).''',
     )
-    parser.add_argument('-n', '--iter', dest='n_iter', type=int, help='Truncate this iteration and those following.')
+    parser.add_argument('-n', '--iter', dest='n_iter', type=int, default=0, help='Truncate this iteration and those following.')
 
     args = parser.parse_args()
     westpa.rc.process_args(args, config_required=False)
@@ -40,7 +40,15 @@ def entry_point():
 
     dm.open_backing()
     # max_iter = dm.current_iteration
-    n_iter = args.n_iter if args.n_iter > 0 else dm.current_iteration
+
+    if args.n_iter > dm.current_iteration:
+        parser.error(
+            'Provided iteration {} > current iteration {} of the {} HDF5 file. Exiting without doing anything.'.format(
+                args.n_iter, dm.current_iteration, dm.we_h5filename.split('/')[-1]
+            )
+        )
+    else:
+        n_iter = args.n_iter if args.n_iter > 0 else dm.current_iteration
 
     for i in range(n_iter, dm.current_iteration + 1):
         dm.del_iter_group(i)
@@ -48,8 +56,9 @@ def entry_point():
     dm.del_iter_summary(n_iter)
     dm.current_iteration = n_iter - 1
 
-    print('simulation data truncated after iteration {}'.format(dm.current_iteration))
-    print('\n' + warning_string)
+    westpa.rc.pstatus('simulation data truncated after iteration {}'.format(dm.current_iteration))
+    westpa.rc.pstatus('\n' + warning_string)
+    westpa.rc.pflush()
 
     dm.flush_backing()
     dm.close_backing()