westpa 2022.6__cp39-cp39-macosx_10_9_x86_64.whl → 2022.8__cp39-cp39-macosx_10_9_x86_64.whl

westpa/__init__.py

@@ -12,7 +12,3 @@ rc = _rc.WESTRC()
 __version__ = get_versions()["version"]
 
 del get_versions
-
-from . import _version
-
-__version__ = _version.get_versions()['version']

westpa/_version.py

@@ -8,11 +8,11 @@ import json
 
 version_json = '''
 {
- "date": "2023-10-20T12:52:31-0400",
+ "date": "2024-04-15T22:37:00-0400",
  "dirty": false,
  "error": null,
- "full-revisionid": "ef5fbd3e0aeb4d08160fc56ee39cca6ba75e3217",
- "version": "2022.06"
+ "full-revisionid": "587296bd42835960dc67dc3e91ead8f4dd2c6d97",
+ "version": "2022.08"
 }
 '''  # END VERSION_JSON
 

westpa/cli/tools/w_multi_west.py

@@ -159,13 +159,6 @@ Command-line options
             except ValueError:
                 self.total_walkers[:] += west['summary'][:-1]['n_particles'][: len(self.total_walkers)]
 
-    class Segment:
-        def __init__(self, weight=0, iteration=0, simid=0, recycled_in=0):
-            self.weight = weight
-            self.iteration = iteration
-            self.simid = simid
-            self.recycled_in = recycled_in
-
     def go(self):
         pi = self.progress.indicator
         self.istates = True  # Assume serendipitously istates is same between runs...
@@ -174,7 +167,11 @@ Command-line options
             self.open_files()
             self.total_number_of_walkers()
             if self.auxall is True:
-                self.aux = list(self.westH5[1]['iterations/iter_00000001/auxdata'].keys())
+                try:
+                    self.aux = list(self.westH5[1]['iterations/iter_00000001/auxdata'].keys())
+                except KeyError:
+                    self.aux = None
+                    log.warning('No auxdata. Proceeding forward without merging auxdata.')
             # Create a giant WEST.h5 file, separating the individual walkers, and renormalizing the weights.
             # It should then be compatible with existing toolsets.
             # Isn't really going to start with auxdata, but we'll add it in.
@@ -240,7 +237,7 @@ Command-line options
                 self.futr_iter[i] = []
                 self.past_rm[i] = []
                 self.futr_rm[i] = []
-            print(pi.new_operation('Recreating...', self.niters))
+            pi.new_operation('Recreating...', self.niters)
             # tracker = SummaryTracker()
             # self.output_file.close()
 
@@ -262,12 +259,20 @@ Command-line options
                         if addition.dtype != istate_dtype:
                             addition = create_idtype_array(addition)
                         final_istate_index = np.append(final_istate_index, addition)
-                        final_istate_pcoord = np.append(final_istate_pcoord, west['ibstates/0/istate_pcoord'][:])
+                        final_istate_pcoord = np.append(final_istate_pcoord, west['ibstates/0/istate_pcoord'][:], axis=0)
 
                 # Saving them into self.output_file
                 self.output_file['ibstates/0'].create_dataset('istate_index', data=final_istate_index, dtype=istate_dtype)
                 self.output_file['ibstates/0'].create_dataset('istate_pcoord', data=final_istate_pcoord)
 
+                # Remaking the ibstates index link
+                master_index_row = self.output_file['ibstates/index'][0]
+                master_index_row['iter_valid'] = 0
+                master_index_row['n_bstates'] = len(self.output_file['ibstates/0/bstate_index'])
+                master_index_row['group_ref'] = self.output_file['ibstates/0'].ref
+
+                self.output_file['ibstates/index'][0] = master_index_row
+
             for iter in range(self.niters):
                 # We have the following datasets in each iteration:
                 # ibstates, which can now be combined with --ibstates

westpa/core/binning/assign.py

@@ -40,7 +40,6 @@ the total number of bins within the mapper.
 
 '''
 
-
 import hashlib
 import logging
 import pickle
@@ -410,6 +409,9 @@ class RecursiveBinMapper(BinMapper):
 
         # we have updated our list of recursed bins, so set our own start index to trigger a recursive
         # reassignment of mappers' output values
+        # Note that we're reordering the recursion targets based on outer bin numbers (dict keys) first,
+        # so the order the mappers were added no longer matters...
+        self._recursion_targets = {k: self._recursion_targets[k] for k in sorted(self._recursion_targets)}
         self.start_index = self.start_index
 
     def assign(self, coords, mask=None, output=None):

westpa/core/propagators/executable.py

@@ -16,7 +16,7 @@ import numpy as np
 import westpa
 from westpa.core.extloader import get_object
 from westpa.core.propagators import WESTPropagator
-from westpa.core.states import BasisState, InitialState
+from westpa.core.states import BasisState, InitialState, return_state_type
 from westpa.core.segment import Segment
 from westpa.core.yamlcfg import check_bool
 
@@ -91,7 +91,7 @@ def trajectory_loader(fieldname, coord_folder, segment, single_point):
         data = load_trajectory(coord_folder)
         segment.data['iterh5/trajectory'] = data
     except Exception as e:
-        log.warning('could not read any data for {}: {}'.format(fieldname, str(e)))
+        log.warning('could not read any {} data for HDF5 Framework: {}'.format(fieldname, str(e)))
 
 
 def restart_loader(fieldname, restart_folder, segment, single_point):
@@ -105,7 +105,7 @@ def restart_loader(fieldname, restart_folder, segment, single_point):
 
         segment.data['iterh5/restart'] = d.getvalue() + b'\x01'  # add tail protection
     except Exception as e:
-        log.warning('could not read any data for {}: {}'.format(fieldname, str(e)))
+        log.warning('could not read any {} data for HDF5 Framework: {}'.format(fieldname, str(e)))
     finally:
         d.close()
 
@@ -123,7 +123,7 @@ def restart_writer(path, segment):
             safe_extract(t, path=path)
 
     except ValueError as e:
-        log.warning('could not write restart data for {}: {}'.format(str(segment), str(e)))
+        log.warning('could not write HDF5 Framework restart data for {}: {}'.format(str(segment), str(e)))
         d = BytesIO()
         if segment.n_iter == 1:
             log.warning(
@@ -132,7 +132,7 @@ def restart_writer(path, segment):
                 )
             )
     except Exception as e:
-        log.warning('could not write restart data for {}: {}'.format(str(segment), str(e)))
+        log.warning('could not write HDF5 Framework restart data for {}: {}'.format(str(segment), str(e)))
     finally:
         d.close()
 
@@ -148,6 +148,7 @@ def seglog_loader(fieldname, log_file, segment, single_point):
 
         segment.data['iterh5/log'] = d.getvalue() + b'\x01'  # add tail protection
     except Exception as e:
+
         log.warning('could not read any data for {}: {}'.format(fieldname, str(e)))
     finally:
         d.close()
@@ -289,7 +290,7 @@ class ExecutablePropagator(WESTPropagator):
                 # can never disable pcoord collection
                 dsinfo['enabled'] = True
 
-            loader_directive = dsinfo.get('loader')
+            loader_directive = dsinfo.get('loader', None)
             if callable(loader_directive):
                 loader = loader_directive
             elif loader_directive in data_loaders.keys():
@@ -299,8 +300,12 @@ class ExecutablePropagator(WESTPropagator):
                     loader = get_object(loader_directive)
             elif dsname not in ['pcoord', 'seglog', 'restart', 'trajectory']:
                 loader = aux_data_loader
+            else:
+                # YOLO. Or maybe it wasn't specified.
+                loader = loader_directive
 
-            dsinfo['loader'] = loader
+            if loader:
+                dsinfo['loader'] = loader
             self.data_info.setdefault(dsname, {}).update(dsinfo)
 
         log.debug('data_info: {!r}'.format(self.data_info))
@@ -564,13 +569,16 @@ class ExecutablePropagator(WESTPropagator):
 
         return addtl_env, return_files, del_return_files
 
-    def retrieve_dataset_return(self, segment, return_files, del_return_files, single_point):
+    def retrieve_dataset_return(self, state, return_files, del_return_files, single_point):
         '''Retrieve returned data from the temporary locations directed by the environment variables.
-        ``segment`` is the ``Segment`` object that the return data is associated with. ``return_files``
-        is a ``dict`` where the keys are the dataset names and the values are the paths to the temporarily
-        files that contain the returned data. ``del_return_files`` is a ``dict`` where the keys are the
-        names of datasets to be deleted (if the corresponding value is set to ``True``) once the data is
-        retrieved.'''
+        ``state`` is a ``Segment``, ``BasisState`` , or ``InitialState``object that the return data is
+        associated with. ``return_files`` is a ``dict`` where the keys are the dataset names and
+        the values are the paths to the temporarily files that contain the returned data.
+        ``del_return_files`` is a ``dict`` where the keys are the names of datasets to be deleted
+        (if the corresponding value is set to ``True``) once the data is retrieved.'''
+
+        state_name, state_id = return_state_type(state)
+
         for dataset in self.data_info:
             if dataset not in return_files:
                 continue
@@ -582,10 +590,11 @@ class ExecutablePropagator(WESTPropagator):
             filename = return_files[dataset]
             loader = self.data_info[dataset]['loader']
             try:
-                loader(dataset, filename, segment, single_point=single_point)
+                loader(dataset, filename, state, single_point=single_point)
             except Exception as e:
-                log.error('could not read {} from {!r}: {!r}'.format(dataset, filename, e))
-                segment.status = Segment.SEG_STATUS_FAILED
+                log.error('could not read {} for {} {} from {!r}: {!r}'.format(dataset, state_name, state_id, filename, e))
+                if isinstance(state, Segment):
+                    state.status = state.SEG_STATUS_FAILED
                 break
             else:
                 if del_return_files.get(dataset, False):
@@ -595,9 +604,11 @@ class ExecutablePropagator(WESTPropagator):
                         else:
                             shutil.rmtree(filename)
                     except Exception as e:
-                        log.warning('could not delete {} file {!r}: {!r}'.format(dataset, filename, e))
+                        log.warning(
+                            'could not delete {} file {!r} for {} {}: {!r}'.format(dataset, filename, state_name, state_id, e)
+                        )
                     else:
-                        log.debug('deleted {} file {!r}'.format(dataset, filename))
+                        log.debug('deleted {} file {!r} for {} {}'.format(dataset, filename, state_name, state_id))
 
     # Specific functions required by the WEST framework
     def get_pcoord(self, state):

westpa/core/states.py

@@ -66,7 +66,7 @@ class BasisState:
             )
 
     @classmethod
-    def states_from_file(cls, filename):
+    def states_from_file(cls, statefile):
         '''Read a file defining basis states.  Each line defines a state, and contains a label, the probability,
         and optionally a data reference, separated by whitespace, as in::
 
@@ -80,7 +80,13 @@ class BasisState:
         '''
         states = []
         lineno = 0
-        for line in open(filename, 'rt'):
+
+        try:
+            open_statefile = open(statefile, 'rt')
+        except TypeError:
+            open_statefile = statefile
+
+        for line in open_statefile:
             lineno += 1
 
             # remove comment portion
@@ -93,7 +99,7 @@ class BasisState:
             try:
                 probability = float(fields[1])
             except ValueError:
-                raise ValueError('invalid probability ({!r}) {} line {:d}'.format(fields[1], filename, lineno))
+                raise ValueError('invalid probability ({!r}) {} line {:d}'.format(fields[1], statefile, lineno))
 
             try:
                 auxref = fields[2].strip()
@@ -101,6 +107,12 @@ class BasisState:
                 auxref = None
 
             states.append(cls(state_id=None, probability=probability, label=label, auxref=auxref))
+
+        try:
+            open_statefile.close()
+        except Exception:
+            pass
+
         return states
 
     def as_numpy_record(self):
@@ -293,6 +305,10 @@ class TargetState:
             open_statefile = statefile
 
         for line in open_statefile:
+            line = line.partition('#')[0].strip()
+            if not line:
+                continue
+
             fields = line.split()
             labels.append(fields[0])
             pcoord_values.append(np.array(list(map(dtype, fields[1:])), dtype=dtype))
@@ -328,3 +344,16 @@ def pare_basis_initial_states(basis_states, initial_states, segments=None):
     )
 
     return return_bstates, return_istates
+
+
+def return_state_type(state_obj):
+    '''Convinience function for returning the state ID and type of the state_obj pointer'''
+
+    if isinstance(state_obj, Segment):
+        return type(state_obj).__name__, state_obj.seg_id
+    elif isinstance(state_obj, InitialState):
+        return type(state_obj).__name__, state_obj.state_id
+    elif isinstance(state_obj, BasisState):
+        return type(state_obj).__name__, state_obj.state_id
+    else:
+        return 'Unknown', float('inf')

westpa/core/trajectory.py

@@ -294,6 +294,7 @@ def load_trajectory(folder):
     '''
     traj_file = top_file = None
     file_list = [f_name for f_name in os.listdir(folder) if not f_name.startswith('.')]
+
     for filename in file_list:
         filepath = os.path.join(folder, filename)
         if not os.path.isfile(filepath):

westpa/core/yamlcfg.py

@@ -142,6 +142,7 @@ class YAMLConfig:
                     val = val[keypart]
                 except KeyError:
                     val[keypart] = {}
+                    val = val[keypart]
             try:
                 val = val[key[-1]]
             except KeyError:

westpa/oldtools/aframe/data_reader.py

@@ -61,7 +61,7 @@ class WESTDataReaderMixin(AnalysisMixin):
         westpa.rc.pstatus("Using WEST data from '{}'".format(self.west_h5name))
 
         self.data_manager = westpa.rc.get_data_manager()
-        self.data_manager.backing_file = self.west_h5name
+        self.data_manager.we_h5filename = self.west_h5name
         self.data_manager.open_backing(mode='r')
 
         if upcall:

westpa/tools/__init__.py

@@ -1,4 +1,5 @@
 '''tools -- classes for implementing command-line tools for WESTPA'''
+
 from .core import WESTTool, WESTParallelTool, WESTToolComponent, WESTSubcommand, WESTMasterCommand, WESTMultiTool
 from .data_reader import WESTDataReader, WESTDSSynthesizer, WESTWDSSynthesizer
 from .iter_range import IterRangeSelection

westpa/work_managers/environment.py

@@ -1,6 +1,5 @@
 '''Routines for configuring the work manager environment'''
 
-
 import os
 import re
 

westpa/work_managers/zeromq/node.py

@@ -4,7 +4,6 @@ Created on Jun 11, 2015
 @author: mzwier
 '''
 
-
 import logging
 
 log = logging.getLogger(__name__)

{westpa-2022.6.dist-info → westpa-2022.8.dist-info}/METADATA

@@ -1,6 +1,7 @@
 Metadata-Version: 2.1
 Name: westpa
-Version: 2022.6
+Version: 2022.8
+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
 Classifier: Development Status :: 5 - Production/Stable
@@ -14,7 +15,7 @@ Classifier: Programming Language :: Cython
 Requires-Python: >=3.6
 License-File: LICENSE
 License-File: AUTHORS
-Requires-Dist: numpy >=1.16.0
+Requires-Dist: numpy <2,>=1.16.0
 Requires-Dist: scipy >=0.19.1
 Requires-Dist: h5py >=2.10
 Requires-Dist: mdtraj >=1.9.5
@@ -25,8 +26,7 @@ Requires-Dist: blessings
 Requires-Dist: ipykernel
 Requires-Dist: tqdm
 Requires-Dist: pandas
-Requires-Dist: tables <3.9 ; python_version < "3.9"
-Requires-Dist: tables ; python_version >= "3.9"
+Requires-Dist: tables
 Provides-Extra: dev
 Requires-Dist: pytest ; extra == 'dev'
 Requires-Dist: pytest-cov ; extra == 'dev'
@@ -49,7 +49,7 @@ WESTPA 2.0
 
 |docs| |usersgroup| |develgroup| 
 
-.. |ghactions| image:: https://github.com/westpa/westpa/actions/workflows/test.yaml/badge.svg?branch=westpa-2.0-restruct
+.. |ghactions| image:: https://github.com/westpa/westpa/actions/workflows/test.yaml/badge.svg?branch=westpa2
               :target: https://github.com/westpa/westpa/actions/workflows/test.yaml
               :alt: GitHub Actions
 
@@ -143,7 +143,7 @@ To install from source (**not recommended**), start by downloading the correspon
 
 .. _`releases page`: https://github.com/westpa/westpa/releases
 .. _`Anaconda Python distribution`: https://www.anaconda.com/products/individual
-.. _`wiki`: https://github.com/westpa/westpa/wiki/WESTPA-Quick-Install
+.. _`wiki`: https://github.com/westpa/westpa/wiki/Installing-WESTPA
 
 ---------------
 Getting started

{westpa-2022.6.dist-info → westpa-2022.8.dist-info}/RECORD

@@ -1,6 +1,6 @@
-westpa/_version.py,sha256=gua9VBHPEUbWe9nt3Ek_3zlQEBsP3JRUrAQCFMJntNw,499
-westpa/__init__.py,sha256=RjJx2giCdJ_b_-2gsJE_M0ecSlGk5rRoFqvHRNrQ4Qc,403
-westpa/fasthist/_fasthist.cpython-39-darwin.so,sha256=UYUz5rxMx7xwr302IlC-4t4Q7ejX824_AzQ3fyqvBi8,268296
+westpa/_version.py,sha256=ynQYEhRU4LpCFtVDYsxdHaJVVMjwxfKjIU7OxbyGJwA,499
+westpa/__init__.py,sha256=xyNfYIcP2ncBLu_foO1NKmJrQh8-uYdwvMuM0HsOG1M,329
+westpa/fasthist/_fasthist.cpython-39-darwin.so,sha256=hCIm06QbVOR8MKysucDGWDG993ETnjmdo5kbfNj5B-g,268296
 westpa/fasthist/__init__.py,sha256=oWj0gKEkKfHjGHwkzmpgAxDz55h2ze_sqQVzWSsOP6s,1071
 westpa/fasthist/__main__.py,sha256=7XCBZvrKbBG3KEuQMpZD0jXa3vVMEVfZJTG8MmdbsrM,3902
 westpa/westext/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
@@ -25,7 +25,7 @@ westpa/tools/binning.py,sha256=oFtc_ld8b9JJUYt-AEMe4Z1L8XJ48Lsr8Iw6nTYgGNs,20718
 westpa/tools/selected_segs.py,sha256=cC6YKvhxj6IPz9ybF9Te89nBEKtcaypTjzKPPDQC2uc,4943
 westpa/tools/wipi.py,sha256=ozNkR9d3oAUQn_TCyCk2bEKQWEmn6_NOtjXzAJPN1kM,29046
 westpa/tools/plot.py,sha256=JlNe5GenVYjnEPNC_6kesu5qv9H6HFOfrBUjGHfSMqY,12854
-westpa/tools/__init__.py,sha256=-dhicvjYl20K0KwF1OTUO_dOqFJRXq-5FKEuDE8FLGE,1031
+westpa/tools/__init__.py,sha256=HZ4dvK0DV20RfuSzbABWz1qJMIEd1MinBa4tnSDgXa0,1032
 westpa/tools/core.py,sha256=y8kn8TN_R8h3iRE5oES-0BFHk3QLQMOmN66HrlXLons,12102
 westpa/tools/dtypes.py,sha256=5aEHhfqX6BJuTBUyirehZJ_G3al1q5GSWZSHyQmhynU,913
 westpa/tools/data_reader.py,sha256=i4Uv4OGwiPN-vLrCGOf1vtgMgnLqIg0fYVA0Jn4iXG4,6316
@@ -41,13 +41,13 @@ westpa/core/extloader.py,sha256=yxyJN-lHo3Zjd6jS6_uhC1fIl52H-h8sbV9zYJfEWGg,2239
 westpa/core/sim_manager.py,sha256=-dbsf74Q6eSA9SZKUtcPYAekl6OSYKMTpB45VhVMcE0,37906
 westpa/core/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
 westpa/core/h5io.py,sha256=x-n0jgekFhIi1tD7Ob7u_WUmATsulnMXsOvHkdUTHVg,37011
-westpa/core/trajectory.py,sha256=pGvaXNTLIpf9RZSabnvF8Bljppgx1mio01PF7yyEjE4,10912
+westpa/core/trajectory.py,sha256=DL7rsowKxBc1jwT7FPZFlfCWKuwagttZxd3SPgxZKU0,10913
 westpa/core/segment.py,sha256=Gd_5htIZ6xKxxCms9XMtJncehGvMVxZeNdy4drxrnpc,4421
 westpa/core/progress.py,sha256=tEDDn-JPY6ZNzYqyrdgA7peo7pDu8kOMvqfyiHWUgps,6753
 westpa/core/data_manager.py,sha256=xeqt1MtjMGSRs7QN2zxRi0KrQ1cIV4L7JlOnBx-DEYE,71783
-westpa/core/states.py,sha256=0MWoSS0TKGLGX3LPH3j_XzioU5lHywEBwbRyrKymJCU,12512
-westpa/core/yamlcfg.py,sha256=Z4d3oPWjWlbTr4snOl1pZASDRpySTupu_ouPotdfaDI,12657
-westpa/core/kinetics/_kinetics.cpython-39-darwin.so,sha256=XZDNi6z1hWDPRxOt3esdQMYNhdL8TRvim7T9n7vTugA,430768
+westpa/core/states.py,sha256=umsdgSrYjt2vjw-1kQeiILWmureOBmBaOgg0nQxUVmA,13318
+westpa/core/yamlcfg.py,sha256=B78OEr1n_sIkW6kDzl3FO63tiugaT-1VutAgLxU0i7A,12696
+westpa/core/kinetics/_kinetics.cpython-39-darwin.so,sha256=ceAgGzMWU6Fbzb8vaMaKuOJfmlnGF4PO3gB9tXZcBXs,430768
 westpa/core/kinetics/matrates.py,sha256=1sf7L6ojLE8yT2sFfgeB8eqgjMHdMK2O_Xgyz_RjCzc,5554
 westpa/core/kinetics/events.py,sha256=VqYBN5rVOf3hAYUA6xQ6UN7GP6tVgRFIoP69tfGhkTo,6511
 westpa/core/kinetics/__init__.py,sha256=djtiki7X5-IEzwjwswbdgrolwUIzVAHKxCiI5B3WH28,510
@@ -56,23 +56,23 @@ westpa/core/binning/binless_driver.py,sha256=T5qWpLnjxCS9RdKeWf7eVCC_s6TQFDENL7X
 westpa/core/binning/mab_driver.py,sha256=azSqc9pqHk_zc1ptGNjXARDbK-UAnPVmCiYwebi5mPY,2223
 westpa/core/binning/binless.py,sha256=Fb9TI5swQntzXjmlWFbYQ9yjzjLxDKNVVdmRxRqOnIY,4056
 westpa/core/binning/__init__.py,sha256=XmjBP6fg_id_vDELkcWW3u2GeuL5OPWblvX-kc7mINk,1297
-westpa/core/binning/_assign.cpython-39-darwin.so,sha256=kkeBIi90doY4hLz2cnbwN4Of4dU4AKZsdLVWyh0lT4k,292536
+westpa/core/binning/_assign.cpython-39-darwin.so,sha256=E-dBzWTZhljcV_DA7BJZWy7uQiDDREI3K8SfnxKpxGo,292536
 westpa/core/binning/mab_manager.py,sha256=PUSA9J-dzmQdWQ9h5DEB9Eed6GVETf1EE43r6AvZLwI,9617
-westpa/core/binning/assign.py,sha256=ghhzjPS9Fu3UvIV8Y0pZo9UEKnKOjBNMLFfwsFXLdxI,17750
+westpa/core/binning/assign.py,sha256=e1YWyU3R12evLAoIWUrEvv3uvdKFo4u_mfKGDcK5AVU,18028
 westpa/core/binning/binless_manager.py,sha256=XgsLaYhknzWA9IHCqOvmnLXSgM303KnKOUjLe1NM0Zw,9414
 westpa/core/binning/mab.py,sha256=YgNWCistmKPFbQp9TpFgnpgGWc-HZTvSwB6ZugPS0Oo,11614
 westpa/core/binning/bins.py,sha256=WDj7DNX3MTVkRvkgAooa9G8VThxw32uIfMTuk9sS194,1460
 westpa/core/reweight/matrix.py,sha256=219sRxkML1V9niPIndSoRvJAC0fUmpG0PLDKpmfWW-g,5509
-westpa/core/reweight/_reweight.cpython-39-darwin.so,sha256=IHfZihwB7gj6Argo3DVlbXnmVzN6VCq7MrPStlQYY-8,349520
+westpa/core/reweight/_reweight.cpython-39-darwin.so,sha256=TV8JlAtEGkUFyjc6EznIBunEQsF_dBo8ScguDUpbr_Q,349520
 westpa/core/reweight/__init__.py,sha256=8goYojsHMcJCZblBC2sc2fcj-NUNVEstbSLswKNlVfg,284
 westpa/core/propagators/__init__.py,sha256=rx_kkeg3Tbb_rI0uhLGCD3OwSYj9QuhxF8QGN3mILrg,2373
-westpa/core/propagators/executable.py,sha256=aEuA5T1mSzczsip_-o5QfUyZBIHSGonCHdssJrpIPDo,31560
+westpa/core/propagators/executable.py,sha256=B9jU6RKkApr5cqH56n49IQ1i_cUcJUMfx6fmBZoWgPk,32071
 westpa/analysis/__init__.py,sha256=CcmVPCB9OSEib0mJ4U-s9v3nrj4h-T_9AGApAbPnn8I,268
 westpa/analysis/core.py,sha256=P_m5-sU1RURAtWQVlV_Y2pgPvwUjyCqFS-E4O3fsD4E,22399
 westpa/analysis/statistics.py,sha256=M3Gj1bOiAu_SA4upR7gENYEOP2gnIEaSOZeGyoIxAc8,789
 westpa/analysis/trajectories.py,sha256=jyrbbKOVyZ3GjHQushDS_G8C4IRXlUmxa-WzmEEVGwc,12878
 westpa/mclib/__init__.py,sha256=NskP81wKw-tHTniyJ8QbgKAHah5JdpCrnPKJo1T-nLw,11513
-westpa/mclib/_mclib.cpython-39-darwin.so,sha256=4JYXXQY0vjvFAZLDDnObq1sMYwwhPjwvc3cIlHSU7us,271888
+westpa/mclib/_mclib.cpython-39-darwin.so,sha256=hwCYgQTTKH1MmdQd6A-ukbmwbv3MdVz0k1JfM3CIagI,271888
 westpa/mclib/__main__.py,sha256=cKqfE9koMcrHkslEPpFISA4Eblwl0mllaxn7pFeyX1A,881
 westpa/cli/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
 westpa/cli/tools/w_direct.py,sha256=5Z9eQpvpKM-40XdiI0L3t0O3jpjMx7tk8ndYAaJxvrc,22361
@@ -80,7 +80,7 @@ westpa/cli/tools/w_dumpsegs.py,sha256=uv0WxvKGauyW6VT3zGyALUXVqSXwDrhwbF3ZVSJV9M
 westpa/cli/tools/w_postanalysis_matrix.py,sha256=owHtPNcD2RF33C-3oq4LhNWG6M-_nWCGenrNtV574Dc,3227
 westpa/cli/tools/w_select.py,sha256=cNtuIgv8-P7bPyHDJmbrVwSasMFth5ULVTpz2QjVdfU,9717
 westpa/cli/tools/ploterr.py,sha256=Fm4Yoexm2c1H5_H8t2GMsXncHcJAltWpp0c5XMnDpW0,18906
-westpa/cli/tools/w_multi_west.py,sha256=eV9HpnmL-ojbJIyiqE4YlgFdvAna9DwKRa8AY_0TiVw,19674
+westpa/cli/tools/w_multi_west.py,sha256=Vye1OTiyFHaUkPKMxyOediE1_6hq-EMp7SeoaVO7rwk,20049
 westpa/cli/tools/w_ntop.py,sha256=6wiGWA5ZUy9RU4cOy6J0qSXbHO5uScF19w9N9AmiktQ,8204
 westpa/cli/tools/w_kinavg.py,sha256=MjmomiIWoBnjfm8Pq-93y6DoCq26DbCxdJ5bcP-25Ys,4324
 westpa/cli/tools/w_eddist.py,sha256=pAZVIOSgMiJxo7f6AXES_UhAwMaeK4S5Tl58O21hB-w,20056
@@ -105,7 +105,7 @@ westpa/cli/core/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
 westpa/cli/core/w_truncate.py,sha256=-CHFOBr4NAZwGQ8-O5F7B0dPowpnFpm-mF9Us1gBgfo,1654
 westpa/cli/core/w_init.py,sha256=V_CvlAuq8flg-zUO01sbMGYkLqrEDD4DU9sV90bYFus,8793
 westpa/cli/core/w_succ.py,sha256=ZK1MHHu7t53VdBrRgJUe7b1R8DnhMKPjHOqbbOjC_As,3074
-westpa/trajtree/_trajtree.cpython-39-darwin.so,sha256=X2Rd9awZLJYMz9P4N6XRNjbDy1RuAYG4qbeqxK_MYNc,154568
+westpa/trajtree/_trajtree.cpython-39-darwin.so,sha256=wSDFa4XnKpQdZtuNAZGAK-IezvI10dxTkofAXeJsALU,154568
 westpa/trajtree/__init__.py,sha256=K64Ok5bUP-fXo1H2rigJqxCnm-U23tJlRngNOnzR3gs,96
 westpa/trajtree/trajtree.py,sha256=sLf4kTi0QyvFdbSR__YcPwOR2wcOxtlkC4IPUFcq-9M,4497
 westpa/oldtools/files.py,sha256=JmLtZqxD88cybEHcOU6kodAeOJYxylpYFl4OQqU13Hs,944
@@ -118,7 +118,7 @@ westpa/oldtools/aframe/atool.py,sha256=5_ZkivLChU1wMaEvI-F7i-huMRYg2Dy8AH36eivWI
 westpa/oldtools/aframe/plotting.py,sha256=nyAPzSGQPfjcA7d-nDAsi2ewr3aFenJDHeVkSElDixo,2421
 westpa/oldtools/aframe/trajwalker.py,sha256=mXkLMg3aIBo76fogCXZs3xNwpTc9Y6qfHNIEhYRIERg,5540
 westpa/oldtools/aframe/__init__.py,sha256=1MMuHYaL790Y1bh7NU3gweTYRIr2xgR1U9bmNrJVrSM,1047
-westpa/oldtools/aframe/data_reader.py,sha256=-Nk4Mo9evt_-YwZHZiIkqlhVT3IlQ2WTPGYrHf8zj8Q,20926
+westpa/oldtools/aframe/data_reader.py,sha256=nuIkR-vFRW_stcXwcjMSZI1RO73By-x-phfTrlD73Jc,20927
 westpa/oldtools/aframe/transitions.py,sha256=3cQan9ju2s5hW9KvYs38kuKvSh5RjAsvHlvaY2eOZ_M,18542
 westpa/oldtools/aframe/base_mixin.py,sha256=OAK5NfVfwdPxvFzhxxT_oEnFKR_5s0NRoqTVA6G1gXY,654
 westpa/oldtools/aframe/iter_range.py,sha256=HFODveMwtKAbHXpbt8bII7edVy8RqwC-QPlLXLX66dU,8465
@@ -135,16 +135,16 @@ westpa/work_managers/processes.py,sha256=zcHKanvTYnCNuU46F4EpqaRdj1XjtCe6ltw3g3b
 westpa/work_managers/threads.py,sha256=-Xktf-LPqVRf7sMW7Yqdc_ayO_4x_f0zA9iZS_G-fuI,2335
 westpa/work_managers/mpi.py,sha256=ArxswC1CMgBc5rZ1nr4cQQvwHlCWAcN-BkZt8ilhSgk,9511
 westpa/work_managers/serial.py,sha256=fo5Sql5wO4PdFy2VbcssWy0G459MJwKjRWkklK6nDxo,694
-westpa/work_managers/environment.py,sha256=Nm3jhI8qVocTpzyceHccXI5xzs3Ucg_tCUHNjSbYkJk,4949
+westpa/work_managers/environment.py,sha256=WexOkNB8ovvByB78kXB6uzm7nlE-fIB42IpfLIvZzoI,4948
 westpa/work_managers/zeromq/worker.py,sha256=YE-iU7_yOiVIu8Aal5j-qrq8sNsG4JSVtRJAiFjnBcw,12940
 westpa/work_managers/zeromq/__init__.py,sha256=rrl4YbEaZr2AiEBTMlhvEFH83dBlAwWR_1L8UkqoJVs,438
 westpa/work_managers/zeromq/core.py,sha256=K3Iyrz5u2Dy-GgZFL3ZXDN2iaaLm7qL-A3cm4PdBiF8,22907
 westpa/work_managers/zeromq/work_manager.py,sha256=UB_WvnejDRVi1ZU2QWpP9uzhnccOH7b3qHgU-wSstTY,22425
-westpa/work_managers/zeromq/node.py,sha256=8IgungKOlGaBFOvTakD_2Azq8BAY5ZmyoCJvAxO3dpI,4878
-westpa-2022.6.dist-info/RECORD,,
-westpa-2022.6.dist-info/LICENSE,sha256=I2wUldIRJmflTYUxmSiITSZEKvlovlMPrE3JU5IslkY,1074
-westpa-2022.6.dist-info/AUTHORS,sha256=YMi91-Fs-vFgZKUaItfh20uXthT9oe2Kq6CQXmqMGqg,671
-westpa-2022.6.dist-info/WHEEL,sha256=cABgpcR3h0cnc4AMuKpjsaE5aw1qSnrxpuJorQio3VM,109
-westpa-2022.6.dist-info/entry_points.txt,sha256=0Ym8meKTdYbUEMtUHF_4zaZP__4ldfFnoYXyYlKRB6s,1428
-westpa-2022.6.dist-info/top_level.txt,sha256=otaLnQtwo9jKCJmja4iOOsOVDThUvPfjJaeLrgGEhlE,7
-westpa-2022.6.dist-info/METADATA,sha256=2R3Gm7KPdznbOFZArmSyvv9KQpabwvEsacyKvq4jaig,7522
+westpa/work_managers/zeromq/node.py,sha256=CeoJhXVqrZxrV3lMnDtm3LNkGFxjS4dr3E6wd7ZQRTE,4877
+westpa-2022.8.dist-info/RECORD,,
+westpa-2022.8.dist-info/LICENSE,sha256=I2wUldIRJmflTYUxmSiITSZEKvlovlMPrE3JU5IslkY,1074
+westpa-2022.8.dist-info/AUTHORS,sha256=YMi91-Fs-vFgZKUaItfh20uXthT9oe2Kq6CQXmqMGqg,671
+westpa-2022.8.dist-info/WHEEL,sha256=wEvD9HODgqXG21zAA07x3Gh0qpNEHOQ7qzjMqXvopac,109
+westpa-2022.8.dist-info/entry_points.txt,sha256=0Ym8meKTdYbUEMtUHF_4zaZP__4ldfFnoYXyYlKRB6s,1428
+westpa-2022.8.dist-info/top_level.txt,sha256=otaLnQtwo9jKCJmja4iOOsOVDThUvPfjJaeLrgGEhlE,7
+westpa-2022.8.dist-info/METADATA,sha256=mr5Ug2g18LvcWV8tCqcsU9e4990CspZUnMexqT9O5bE,7577

{westpa-2022.6.dist-info → westpa-2022.8.dist-info}/WHEEL

@@ -1,5 +1,5 @@
 Wheel-Version: 1.0
-Generator: bdist_wheel (0.41.2)
+Generator: bdist_wheel (0.43.0)
 Root-Is-Purelib: false
 Tag: cp39-cp39-macosx_10_9_x86_64