westpa 2022.13__cp312-cp312-manylinux2014_aarch64.manylinux_2_17_aarch64.manylinux_2_28_aarch64.whl

westpa/work_managers/zeromq/worker.py

@@ -0,0 +1,320 @@
+'''
+Created on May 29, 2015
+
+@author: mzwier
+'''
+
+import logging
+import multiprocessing
+import os
+import signal
+import threading
+
+from .core import ZMQCore, Message, ZMQWMTimeout, PassiveMultiTimer, Task, Result, TIMEOUT_MASTER_BEACON
+
+import zmq
+
+
+log = logging.getLogger(__name__)
+
+
+class ZMQWorker(ZMQCore):
+    '''This is the outward facing worker component of the ZMQ work manager. This
+    forms the interface to the master. This process cannot hang or crash due to an
+    error in tasks it executes, so tasks are isolated in ZMQExecutor, which
+    communicates with ZMQWorker via (what else?) ZeroMQ.'''
+
+    def __init__(self, rr_endpoint, ann_endpoint):
+        super().__init__()
+
+        # Upstream endpoints
+        self.rr_endpoint = rr_endpoint
+        self.ann_endpoint = ann_endpoint
+
+        # Downstream endpoints
+        self.task_endpoint = self.make_internal_endpoint()
+        self.result_endpoint = self.make_internal_endpoint()
+
+        self.master_id = None
+        self.identified = False
+
+        # The task currently being processed
+        self.pending_task = None
+
+        # Executor process
+
+        self.shutdown_timeout = 5.0  # Five second wait between shutdown message and SIGINT and SIGINT and SIGKILL
+        self.executor_process = None
+
+    @property
+    def is_master(self):
+        return False
+
+    def update_master_info(self, msg):
+        if self.master_id is None:
+            self.master_id = msg.master_id
+        self.timers.reset(TIMEOUT_MASTER_BEACON)
+
+    def identify(self, rr_socket):
+        if self.master_id is None or self.identified or self.timers.expired(TIMEOUT_MASTER_BEACON):
+            return
+        self.send_message(rr_socket, Message.IDENTIFY, payload=self.get_identification())
+        self.recv_ack(rr_socket, timeout=self.master_beacon_period * self.timeout_factor * 1000)
+        self.identified = True
+
+    def request_task(self, rr_socket, task_socket):
+        if self.master_id is None:
+            return
+        elif self.pending_task is not None:
+            return
+        elif self.timers.expired(TIMEOUT_MASTER_BEACON):
+            return
+        else:
+            self.send_message(rr_socket, Message.TASK_REQUEST)
+            reply = self.recv_message(rr_socket, timeout=self.master_beacon_period * self.timeout_factor * 1000)
+            self.update_master_info(reply)
+            if reply.message == Message.NAK:
+                # No task available
+                return
+            else:
+                with self.message_validation(reply):
+                    assert isinstance(reply.payload, Task)
+                    task = reply.payload
+                self.pending_task = task
+                self.send_message(task_socket, Message.TASK, task)
+
+    def handle_reconfigure_timeout(self, msg, timers):
+        with self.message_validation(msg):
+            assert msg.payload is not None
+            timer, new_period = msg.payload
+        timers.change_duration(timer, new_period)
+        timers.reset(timer)
+
+    def handle_result(self, result_socket, rr_socket):
+        msg = self.recv_message(result_socket)
+        with self.message_validation(msg):
+            assert msg.message == Message.RESULT
+            assert isinstance(msg.payload, Result)
+            assert msg.payload.task_id == self.pending_task.task_id
+
+        msg.src_id = self.node_id
+        self.pending_task = None
+        self.send_message(rr_socket, msg)
+        reply = self.recv_ack(rr_socket, timeout=self.master_beacon_period * self.timeout_factor * 1000)
+        self.update_master_info(reply)
+
+    def comm_loop(self):
+        '''Master communication loop for the worker process.'''
+
+        rr_socket = self.context.socket(zmq.REQ)
+
+        ann_socket = self.context.socket(zmq.SUB)
+        ann_socket.setsockopt(zmq.SUBSCRIBE, b'')
+        inproc_socket = self.context.socket(zmq.SUB)
+        inproc_socket.setsockopt(zmq.SUBSCRIBE, b'')
+
+        task_socket = self.context.socket(zmq.PUSH)
+        result_socket = self.context.socket(zmq.PULL)
+
+        self.log.info('This is {}'.format(self.node_description))
+
+        timers = self.timers = PassiveMultiTimer()
+        timers.add_timer(TIMEOUT_MASTER_BEACON, 86400)
+        timers.add_timer('worker_beacon', self.worker_beacon_period)
+        timers.add_timer('startup_timeout', self.startup_timeout)
+        peer_found = False
+
+        try:
+            rr_socket.connect(self.rr_endpoint)
+            ann_socket.connect(self.ann_endpoint)
+            inproc_socket.bind(self.inproc_endpoint)
+            task_socket.connect(self.task_endpoint)
+            result_socket.bind(self.result_endpoint)
+
+            poller = zmq.Poller()
+            poller.register(ann_socket, zmq.POLLIN)
+            poller.register(inproc_socket, zmq.POLLIN)
+            poller.register(result_socket, zmq.POLLIN)
+
+            timers.reset()
+            while True:
+                # If a timer is already expired, next_expiration_in() will return 0, which
+                # zeromq interprets as infinite wait; so instead we select a 1 ms wait in this
+                # case.
+                poll_results = dict(poller.poll((timers.next_expiration_in() or 0.001) * 1000))
+
+                if poll_results and not peer_found:
+                    timers.remove_timer('startup_timeout')
+                    peer_found = True
+                    timers.change_duration(TIMEOUT_MASTER_BEACON, self.master_beacon_period * self.timeout_factor)
+                    timers.reset(TIMEOUT_MASTER_BEACON)
+
+                announcements = []
+
+                # Check for internal messages first
+                if inproc_socket in poll_results:
+                    announcements.extend(self.recv_all(inproc_socket))
+
+                # Process announcements
+                if ann_socket in poll_results:
+                    announcements.extend(self.recv_all(ann_socket))
+
+                # announcements = Message.coalesce_announcements(announcements)
+                # self.log.debug('received {:d} announcements'.format(len(announcements)))
+
+                messages_by_tag = {}
+                for msg in announcements:
+                    messages_by_tag.setdefault(msg.message, list()).append(msg)
+
+                # Check for shutdown messages
+                if Message.SHUTDOWN in messages_by_tag:
+                    self.log.debug('received shutdown message')
+                    return
+                elif Message.TASKS_AVAILABLE in messages_by_tag:
+                    self.update_master_info(messages_by_tag[Message.TASKS_AVAILABLE][0])
+                elif Message.MASTER_BEACON in messages_by_tag:
+                    self.update_master_info(messages_by_tag[Message.MASTER_BEACON][0])
+
+                if self.master_id is not None and timers.expired('worker_beacon'):
+                    self.identify(rr_socket)
+                    timers.reset('worker_beacon')
+
+                # Handle results, so that we clear ourselves of completed tasks
+                # before asking for more
+                if result_socket in poll_results:
+                    self.handle_result(result_socket, rr_socket)
+                    # immediately request another task if available
+                    if not timers.expired(TIMEOUT_MASTER_BEACON):
+                        self.request_task(rr_socket, task_socket)
+
+                # Handle any remaining messages
+                for tag, msgs in messages_by_tag.items():
+                    if tag == Message.MASTER_BEACON:
+                        self.identify(rr_socket)
+                    elif tag == Message.RECONFIGURE_TIMEOUT:
+                        for msg in msgs:
+                            self.handle_reconfigure_timeout(msg, timers)
+                    elif tag == Message.TASKS_AVAILABLE:
+                        self.request_task(rr_socket, task_socket)
+
+                del announcements, messages_by_tag
+
+                if timers.expired(TIMEOUT_MASTER_BEACON):
+                    self.log.error('no contact from master; shutting down')
+                    return
+
+                if not peer_found and timers.expired('startup_timeout'):
+                    self.log.error('startup phase elapsed with no contact from master; shutting down')
+                    break
+
+        except ZMQWMTimeout:
+            # both handle_result() and request_task() have receive timeouts set to
+            # self.master_beacon_period*self.timeout_factor, and timeout exceptions
+            # propagate to this point.
+            self.log.error('timeout communicating with peer; shutting down')
+        finally:
+            self.shutdown_executor()
+            self.executor_process.join()
+            self.context.destroy(linger=1)
+            self.context = None
+            self.remove_ipc_endpoints()
+
+    def shutdown_executor(self):
+        if self.context is not None:
+            try:
+                self.log.debug('sending shutdown task to executor')
+                task_socket = self.context.socket(zmq.PUSH)
+                task_socket.connect(self.task_endpoint)
+                self.send_message(task_socket, Message.SHUTDOWN)
+                task_socket.close(linger=1)
+            except Exception:
+                pass
+
+        pid = self.executor_process.pid
+        self.executor_process.join(self.shutdown_timeout)
+        # is_alive() is prone to a race condition so catch the case that the PID is already dead
+        if self.executor_process.is_alive():
+            self.log.debug('sending SIGTERM to worker process {:d}'.format(pid))
+            self.executor_process.terminate()
+            # try:
+            #     os.kill(self.executor_process.pid, signal.SIGINT)
+            # except ProcessLookupError:
+            #     self.log.debug('worker process {:d} already dead'.format(pid))
+            self.executor_process.join(self.shutdown_timeout)
+            if self.executor_process.is_alive():
+                self.executor_process.kill()
+                self.log.warning('sending SIGKILL to worker process {:d}'.format(pid))
+                # try:
+                #     os.kill(self.executor_process.pid, signal.SIGKILL)
+                # except ProcessLookupError:
+                #     self.log.debug('worker process {:d} already dead'.format(pid))
+            self.executor_process.join()
+            self.log.debug('worker process {:d} terminated'.format(pid))
+        else:
+            self.log.debug('worker process {:d} terminated gracefully with code {:d}'.format(pid, self.executor_process.exitcode))
+
+    def install_signal_handlers(self, signals=None):
+        if not signals:
+            signals = {signal.SIGINT, signal.SIGQUIT, signal.SIGTERM}
+
+        for sig in signals:
+            signal.signal(sig, signal.SIG_IGN)
+
+    def startup(self, process_index=None):
+        self.install_signal_handlers()
+        executor = ZMQExecutor(self.task_endpoint, self.result_endpoint)
+        self.executor_process = multiprocessing.Process(target=executor.startup, args=(process_index,))
+        self.executor_process.start()
+        self.context = zmq.Context()
+        self.comm_thread = threading.Thread(target=self.comm_loop)
+        self.comm_thread.start()
+
+
+class ZMQExecutor(ZMQCore):
+    '''The is the component of the ZMQ WM worker that actually executes tasks.
+    This is isolated in a separate process and controlled via ZMQ from
+    the ZMQWorker.'''
+
+    def __init__(self, task_endpoint, result_endpoint):
+        super().__init__()
+
+        self.task_endpoint = task_endpoint
+        self.result_endpoint = result_endpoint
+
+    def comm_loop(self):
+        task_socket = self.context.socket(zmq.PULL)
+        result_socket = self.context.socket(zmq.PUSH)
+
+        task_socket.bind(self.task_endpoint)
+        result_socket.connect(self.result_endpoint)
+
+        self.log.info('This is {}'.format(self.node_description))
+
+        try:
+            while True:
+                try:
+                    msg = self.recv_message(task_socket, timeout=100)
+                except KeyboardInterrupt:
+                    break
+                except ZMQWMTimeout:
+                    continue
+                else:
+                    if msg.message == Message.TASK:
+                        task = msg.payload
+                        result = task.execute()
+                        self.send_message(result_socket, Message.RESULT, result)
+                    elif msg.message == Message.SHUTDOWN:
+                        break
+        finally:
+            self.context.destroy(linger=0)
+            self.context = None
+
+    def startup(self, process_index=None):
+        if process_index is not None:
+            from westpa.work_managers import environment
+
+            pi_name = '{}_PROCESS_INDEX'.format(environment.WMEnvironment.env_prefix)
+            self.log.debug('Setting {}={}'.format(pi_name, process_index))
+            os.environ[pi_name] = str(process_index)
+        self.context = zmq.Context()
+        self.comm_loop()

westpa-2022.13.dist-info/METADATA

@@ -0,0 +1,179 @@
+Metadata-Version: 2.4
+Name: westpa
+Version: 2022.13
+Summary: WESTPA is a package for constructing and running stochastic simulations using the "weighted ensemble" approach of Huber and Kim (1996).
+License-Expression: MIT
+Project-URL: Homepage, https://westpa.github.io
+Project-URL: Repository, https://github.com/westpa/westpa
+Project-URL: Documentation, https://github.readthedocs.io
+Project-URL: Issues, https://github.com/westpa/westpa/issues
+Classifier: Development Status :: 5 - Production/Stable
+Classifier: Intended Audience :: Developers
+Classifier: Intended Audience :: Science/Research
+Classifier: Operating System :: POSIX
+Classifier: Programming Language :: Python
+Classifier: Programming Language :: Python :: 3
+Classifier: Programming Language :: Cython
+Requires-Python: >=3.10
+Description-Content-Type: text/x-rst
+License-File: LICENSE
+Requires-Dist: numpy<3,>=1.25.0
+Requires-Dist: scipy>=0.19.1
+Requires-Dist: h5py>=2.10
+Requires-Dist: mdtraj>=1.9.5
+Requires-Dist: pyyaml
+Requires-Dist: pyzmq
+Requires-Dist: matplotlib
+Requires-Dist: blessings
+Requires-Dist: ipykernel
+Requires-Dist: pandas
+Requires-Dist: tqdm
+Requires-Dist: tables
+Provides-Extra: tests
+Requires-Dist: pytest; extra == "tests"
+Requires-Dist: pytest-cov; extra == "tests"
+Requires-Dist: pytest-rerunfailures; extra == "tests"
+Requires-Dist: pytest-timeout; extra == "tests"
+Provides-Extra: mpi
+Requires-Dist: mpi4py; extra == "mpi"
+Provides-Extra: dev
+Requires-Dist: westpa[tests]; extra == "dev"
+Requires-Dist: pre-commit; extra == "dev"
+Dynamic: license-file
+
+===============
+WESTPA 2.0 
+===============
+
+|ghactions| |anaconda| |tutorial| 
+
+|docs| |usersgroup|
+
+.. |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
+
+.. |docs| image:: https://readthedocs.org/projects/westpa/badge/?version=latest
+         :target: https://westpa.readthedocs.io/en/latest/?badge=latest
+         :alt: Documentation Status
+
+.. |tutorial| image:: https://img.shields.io/badge/WESTPA-tutorials-blueviolet.svg
+        :target: https://github.com/westpa/tutorials
+        :alt: WESTPA Tutorials GitHub
+
+.. |usersgroup| image:: https://img.shields.io/badge/Google%20Group-Users-lightgrey.svg
+        :target: http://groups.google.com/group/westpa-users 
+        :alt: Users Google Group
+
+.. |anaconda| image:: https://anaconda.org/conda-forge/westpa/badges/version.svg
+   :alt: Anaconda
+   :target: https://anaconda.org/conda-forge/westpa
+
+
+--------
+Overview
+--------
+
+WESTPA is a package for constructing and running stochastic simulations using the "weighted ensemble" approach 
+of Huber and Kim (1996). For use of WESTPA please cite the following:
+
+Zwier, M.C., Adelman, J.L., Kaus, J.W., Pratt, A.J., Wong, K.F., Rego, N.B., Suarez, E., Lettieri, S.,
+Wang, D.W., Grabe, M., Zuckerman, D.M., and Chong, L.T. "WESTPA: An Interoperable, Highly 
+Scalable Software Package For Weighted Ensemble Simulation and Analysis," J. Chem. Theory Comput., 11: 800−809 (2015). 
+
+Russo, J. D., Zhang, S., Leung, J.M.G., Bogetti, A.T., Thompson, J.P., DeGrave, A.J., Torrillo, P.A., Pratt, A.J., 
+Wong, K.F., Xia, J., Copperman, J., Adelman, J.L., Zwier, M.C., LeBard, D.N., Zuckerman, D.M., Chong, L.T. 
+WESTPA 2.0: High-Performance Upgrades for Weighted Ensemble Simulations and Analysis of Longer-Timescale Applications. 
+J. Chem. Theory Comput., 18 (2): 638–649 (2022).
+
+See this page_ and this powerpoint_ for an overview of weighted ensemble simulation.
+
+To help us fund development and improve WESTPA please fill out a one-minute survey_ and consider 
+contributing documentation or code to the WESTPA community.
+
+WESTPA is free software, licensed under the terms of the MIT License. See the file ``LICENSE`` for more information.
+
+.. _survey: https://docs.google.com/forms/d/e/1FAIpQLSfWaB2aryInU06cXrCyAFmhD_gPibgOfFk-dspLEsXuS9-RGQ/viewform
+.. _page: https://westpa.github.io/westpa/overview.html
+.. _powerpoint: https://docs.google.com/presentation/d/1PKsklN5aYLlLSTDOLdNGti6pcGs4Rgxm/edit?usp=sharing&ouid=117278498028744119802&rtpof=true&sd=true
+
+------------
+Requirements
+------------
+
+WESTPA is written in Python and requires version 3.10 or later. WESTPA also requires a number of Python scientific software packages.
+The simplest way to meet these requirements is to download the
+Anaconda Python distribution from www.anaconda.com (free for all users).
+
+WESTPA currently runs on Unix-like operating systems, including Linux and
+Mac OS X. It is developed and tested on x86_64 machines running Linux.
+
+--------------------------------
+Obtaining and Installing WESTPA
+--------------------------------
+
+WESTPA is developed and tested on Unix-like operating systems, including Linux and Mac OS X.
+
+
+Regardless of the chosen method of installation, before installing WESTPA, we recommend you to first install the Python 3 version provided by the latest free `Anaconda Python distribution`_. After installing Anaconda, create a new python environment for the WESTPA install with the following::
+
+    conda create -n westpa python=3.11
+    conda activate westpa
+
+Then, we recommend installing WESTPA through conda or pip. Execute either of the following::
+
+    conda install -c conda-forge westpa
+
+or::
+
+    python -m pip install westpa
+    
+See the install instructions on our `wiki`_ for more detailed information. 
+    
+
+To install from source (**not recommended**), start by downloading the corresponding tar.gz file from the `releases page`_. After downloading the file, unpack the file and install WESTPA by executing the following::
+
+    tar xvzf westpa-2022.12.tar.gz
+    cd westpa
+    python -m pip install -e .
+
+.. _`releases page`: https://github.com/westpa/westpa/releases
+.. _`Anaconda Python distribution`: https://www.anaconda.com/download
+.. _`wiki`: https://github.com/westpa/westpa/wiki/Installing-WESTPA
+
+---------------
+Getting started
+---------------
+
+High-level tutorials of how to use the WESTPA software can be found here_.
+Further, all WESTPA command-line tools provide detailed help when
+given the -h/--help option.
+
+Finally, while WESTPA is a powerful tool that enables expert simulators to access much longer 
+timescales than is practical with standard simulations, there can be a steep learning curve to 
+figuring out how to effectively run the simulations on your computing resource of choice. 
+For serious users who have completed the online tutorials and are ready for production simulations 
+of their system, we invite you to contact Lillian Chong (ltchong AT pitt DOT edu) about spending 
+a few days with her lab and/or setting up video conferencing sessions to help you get your 
+simulations off the ground.
+
+.. _here: https://github.com/westpa/westpa/wiki/Tutorials
+
+------------
+Getting help
+------------
+
+WESTPA FAQ_
+
+A mailing list for WESTPA is available, at which one can ask questions (or see
+if a question one has was previously addressed). This is the preferred means
+for obtaining help and support. See http://groups.google.com/group/westpa-users
+to sign up or search archived messages.
+
+.. _FAQ: https://github.com/westpa/westpa/wiki/Frequently-Asked-Questions
+ 
+----------
+Developers
+----------
+
+Search archived messages or post to the westpa-devel Google group: https://groups.google.com/group/westpa-devel. 

westpa-2022.13.dist-info/RECORD

@@ -0,0 +1,162 @@
+westpa/__init__.py,sha256=xyNfYIcP2ncBLu_foO1NKmJrQh8-uYdwvMuM0HsOG1M,329
+westpa/_version.py,sha256=HzXELH4G2hwAc_BIg7Hw3TFPzpS3Heelj4osiHQeXZU,499
+westpa/analysis/__init__.py,sha256=CcmVPCB9OSEib0mJ4U-s9v3nrj4h-T_9AGApAbPnn8I,268
+westpa/analysis/core.py,sha256=WhsyNjCI0sB54K5LXWKiuiXEXzh8XmpeIgteRzT9aWo,22599
+westpa/analysis/statistics.py,sha256=M3Gj1bOiAu_SA4upR7gENYEOP2gnIEaSOZeGyoIxAc8,789
+westpa/analysis/trajectories.py,sha256=n43ZCqSVLOp_jN518cfTfvTqX5Wzz4kdW0oNIS5oUjA,13196
+westpa/cli/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
+westpa/cli/core/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
+westpa/cli/core/w_fork.py,sha256=UZVY6nUdMRRbKPfNFGAfEAu7tVhu7NewopPdQ0s8cz8,5693
+westpa/cli/core/w_init.py,sha256=V_CvlAuq8flg-zUO01sbMGYkLqrEDD4DU9sV90bYFus,8793
+westpa/cli/core/w_run.py,sha256=9fLOJjCYQadB28gdsKwGxwjJtSB5u0DRITzAWmL3rJg,2159
+westpa/cli/core/w_states.py,sha256=Fkr0WdUut59vPtj0_TZWAmY5_qf5H_WsoiusO7Slz50,9433
+westpa/cli/core/w_succ.py,sha256=ZK1MHHu7t53VdBrRgJUe7b1R8DnhMKPjHOqbbOjC_As,3074
+westpa/cli/core/w_truncate.py,sha256=QdIwMespZD69t3tDkqC1bZRo4CICs18ShlVXYSeFPd8,2030
+westpa/cli/tools/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
+westpa/cli/tools/ploterr.py,sha256=Fm4Yoexm2c1H5_H8t2GMsXncHcJAltWpp0c5XMnDpW0,18906
+westpa/cli/tools/plothist.py,sha256=2jpAk_-T2XoWUExUyUNk0JOucPjQX51JxtntXRlQ54I,28051
+westpa/cli/tools/w_assign.py,sha256=ISCbozLoIJtZXxMrmXDbh_EplPPW7ltpK_Jp1fvUFH8,25957
+westpa/cli/tools/w_bins.py,sha256=e9YMvQoQ5jjzBK8zlZgXNDCDhFGMMKgb2b-UdyI_qgQ,6801
+westpa/cli/tools/w_crawl.py,sha256=qbQ5jp0EDFIY6DQovM_t8KRW8we257KV8eXjBBNXFCA,4109
+westpa/cli/tools/w_direct.py,sha256=S2qICD66sW03KacMY7byQnSccyBBxZLwgocrymghO38,22720
+westpa/cli/tools/w_dumpsegs.py,sha256=uv0WxvKGauyW6VT3zGyALUXVqSXwDrhwbF3ZVSJV9Mo,3952
+westpa/cli/tools/w_eddist.py,sha256=pAZVIOSgMiJxo7f6AXES_UhAwMaeK4S5Tl58O21hB-w,20056
+westpa/cli/tools/w_fluxanl.py,sha256=jQ3X2yoBlr0QyVPZjMefTm1jLnhaCGrrIMqdvYlQhRg,15453
+westpa/cli/tools/w_ipa.py,sha256=qpQIKk1nBzWjouT4hKgBuIT9AnO0rKZ0AwCzp_40vJo,37457
+westpa/cli/tools/w_kinavg.py,sha256=MjmomiIWoBnjfm8Pq-93y6DoCq26DbCxdJ5bcP-25Ys,4324
+westpa/cli/tools/w_kinetics.py,sha256=ALx8t9GGARfdMxgkPEqQzWoRVQkqJneM4EZF2ur_oPk,3542
+westpa/cli/tools/w_multi_west.py,sha256=Vye1OTiyFHaUkPKMxyOediE1_6hq-EMp7SeoaVO7rwk,20049
+westpa/cli/tools/w_ntop.py,sha256=9Mmz0ZeIyP55N6stuO3FSpFg3Whp4Cu4pmkDEoBGmIk,8234
+westpa/cli/tools/w_pdist.py,sha256=I7yGHMvmU--jjuZNMSxtTSR_vLVhYvhJpjluzcjPGaQ,20821
+westpa/cli/tools/w_postanalysis_matrix.py,sha256=owHtPNcD2RF33C-3oq4LhNWG6M-_nWCGenrNtV574Dc,3227
+westpa/cli/tools/w_postanalysis_reweight.py,sha256=lFjSuBWZ-25AKwA6_ee168BfINjbnVmxPDxYKJHFUkw,1808
+westpa/cli/tools/w_red.py,sha256=zDLdQ--DYPu4t1w8YXEfNWMt3grKLg2ezwEwfgnbluA,15421
+westpa/cli/tools/w_reweight.py,sha256=n3O7ULAHwPRYME_eIDtsJmI5atSDC1CquR_jsIAQhac,33412
+westpa/cli/tools/w_select.py,sha256=cNtuIgv8-P7bPyHDJmbrVwSasMFth5ULVTpz2QjVdfU,9717
+westpa/cli/tools/w_stateprobs.py,sha256=fOaHZe7RYCNsIJmbXQqkdU6_cxqKcQLrKh2sxdaYvIQ,3872
+westpa/cli/tools/w_timings.py,sha256=efzcWS_Hl1h0eaLGNOrW0GWwEl3ixfYUpoSKvqb9NBk,3530
+westpa/cli/tools/w_trace.py,sha256=CTZ9xoHCcKOkxy_UX21mCDNJ6wQSEksobKG20anOAE4,23166
+westpa/core/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
+westpa/core/_rc.py,sha256=oXdBGsVF6F594PZ9hWjAylyNp8dhSq3GSgptUD4rgBs,25508
+westpa/core/data_manager.py,sha256=AUlagEphGk8sFxOeS4-B3Fk9k55Wn98H8X64xG9zU9o,74990
+westpa/core/extloader.py,sha256=yxyJN-lHo3Zjd6jS6_uhC1fIl52H-h8sbV9zYJfEWGg,2239
+westpa/core/h5io.py,sha256=lbdfCVY3Z0n1pZS9bDhrbvHR6JS6z4c30rlaa3IbHrs,41375
+westpa/core/progress.py,sha256=tEDDn-JPY6ZNzYqyrdgA7peo7pDu8kOMvqfyiHWUgps,6753
+westpa/core/segment.py,sha256=Gd_5htIZ6xKxxCms9XMtJncehGvMVxZeNdy4drxrnpc,4421
+westpa/core/sim_manager.py,sha256=w5u5UB7eOIBTJ89_3PibVwhuzkI5tf4CT_eqzkv5Tzg,39160
+westpa/core/states.py,sha256=eVEqpQTMyoKmNwz3DFD2S0wM_4vVayl35wbKK3JUJ0Q,13327
+westpa/core/systems.py,sha256=pb9YNFUcDhx3Fvhb0NcjlPCdhSUk41IhI0Sqdtr91q8,3693
+westpa/core/textio.py,sha256=lqohyyyfMTkFvTdQ8V45yUpASiJsWTh42XAG15K63dA,2434
+westpa/core/trajectory.py,sha256=f1DZKcQ3Y1yts4owaG3U8VYbQ0ihSeTb2H1uwG1HdrY,20022
+westpa/core/we_driver.py,sha256=cEEbMwnadeK16CGbOnFiJoFzs7F9SSdf7-0BLCT4F1c,40751
+westpa/core/wm_ops.py,sha256=o_pc0BHpfCkbveTO5h76hxjXJpQgw1S-zIzVmM_u-Qc,1529
+westpa/core/yamlcfg.py,sha256=FVPxZaJ9Hz8TpmcbDVee_tunygnUdMpMlUj78qrWftE,8974
+westpa/core/binning/__init__.py,sha256=XmjBP6fg_id_vDELkcWW3u2GeuL5OPWblvX-kc7mINk,1297
+westpa/core/binning/_assign.c,sha256=VSzMZuZBSaxTVoQyUNP2tNRizAhe0efllDKrJljH7hM,1452150
+westpa/core/binning/_assign.cpython-312-aarch64-linux-gnu.so,sha256=LgJTc9p-X4ZnOBHNx_G7prOq8taLR8VVnBUu04GvzNc,2279680
+westpa/core/binning/_assign.pyx,sha256=PB6l6zMu2M0t6CPwsdumfqRyr_6XWH2F5orx5bXl-fE,14616
+westpa/core/binning/assign.py,sha256=BK36b890emddIqlJgj6NY3rOT0cq7IeFiwiSc5v0dQw,18110
+westpa/core/binning/binless.py,sha256=Fb9TI5swQntzXjmlWFbYQ9yjzjLxDKNVVdmRxRqOnIY,4056
+westpa/core/binning/binless_driver.py,sha256=T5qWpLnjxCS9RdKeWf7eVCC_s6TQFDENL7X3VG6JIYo,2231
+westpa/core/binning/binless_manager.py,sha256=n-2JXiPnoZf33mv54NN7uYdgPucP1y6e-CmeSoU-i4w,9414
+westpa/core/binning/bins.py,sha256=WDj7DNX3MTVkRvkgAooa9G8VThxw32uIfMTuk9sS194,1460
+westpa/core/binning/mab.py,sha256=lH8bBxmIzhje1mK18PrN3yUcb_Ghqud63IKv9D7wP08,20296
+westpa/core/binning/mab_driver.py,sha256=azSqc9pqHk_zc1ptGNjXARDbK-UAnPVmCiYwebi5mPY,2223
+westpa/core/binning/mab_manager.py,sha256=07Kx1oSWVS-fN9GBOKEYokkMNXUu7jr1UaJOHPL9G5U,9815
+westpa/core/kinetics/__init__.py,sha256=djtiki7X5-IEzwjwswbdgrolwUIzVAHKxCiI5B3WH28,510
+westpa/core/kinetics/_kinetics.c,sha256=4o0OcEeQ1EfYH_sxlaqoItXrpy7VTdv7gnzYKqNr-lY,1911949
+westpa/core/kinetics/_kinetics.cpython-312-aarch64-linux-gnu.so,sha256=6t3SWj545tVg2iENRfU6Yy6uGxVA4RrxDGSvbnZRl3Q,3185976
+westpa/core/kinetics/_kinetics.pyx,sha256=eTolsM069Fn1ijiRG8ChdwkxZpbqQjpo15R7jqV2unM,29532
+westpa/core/kinetics/events.py,sha256=VqYBN5rVOf3hAYUA6xQ6UN7GP6tVgRFIoP69tfGhkTo,6511
+westpa/core/kinetics/matrates.py,sha256=3kpmV8GJ0mv-8Iy_IdUCfo-gWOGtMzUWHmkibYRgyzs,5569
+westpa/core/kinetics/rate_averaging.py,sha256=gIKDXBAOSDI6KythepoC4QipUPksTRBc9zbM7DRtwo4,10300
+westpa/core/propagators/__init__.py,sha256=rx_kkeg3Tbb_rI0uhLGCD3OwSYj9QuhxF8QGN3mILrg,2373
+westpa/core/propagators/executable.py,sha256=jInxV1QQHtB-d0l6U-S-W40Up6W_l-YoT_BO_zE5_yE,27627
+westpa/core/propagators/loaders.py,sha256=TColR8wh6EEuFmh7ocqnBejFjcAnyzdepKhxOoeAcLs,8300
+westpa/core/reweight/__init__.py,sha256=8goYojsHMcJCZblBC2sc2fcj-NUNVEstbSLswKNlVfg,284
+westpa/core/reweight/_reweight.c,sha256=yc2O1XADfZfeCYCeFYJcQ43jNU56TxsK8BJlC1_Ot98,1490896
+westpa/core/reweight/_reweight.cpython-312-aarch64-linux-gnu.so,sha256=l8QPOoHnmnUgyAGubNoB66CeukbwBudQNiVXCL5ZqHA,2434288
+westpa/core/reweight/_reweight.pyx,sha256=-1yuuRGaKJWhfYXAX2QzeKUCEO-9JrXYuNsDFSDksYQ,14521
+westpa/core/reweight/matrix.py,sha256=219sRxkML1V9niPIndSoRvJAC0fUmpG0PLDKpmfWW-g,5509
+westpa/fasthist/__init__.py,sha256=oWj0gKEkKfHjGHwkzmpgAxDz55h2ze_sqQVzWSsOP6s,1071
+westpa/fasthist/_fasthist.c,sha256=WpiPb9UqHaJrv6bonaamu1-Dz2Gpch2iTzIzp-GtYW4,1521431
+westpa/fasthist/_fasthist.cpython-312-aarch64-linux-gnu.so,sha256=7ybpg63kqlmU29eQiM49eO22x8jmmee9Q6rKu8wAIaw,2312904
+westpa/fasthist/_fasthist.pyx,sha256=3JJwTA-ZcT25KzwmQIuItFBRi4z3-h7zcDqkHep8Owk,10093
+westpa/mclib/__init__.py,sha256=idY4CVkcsjx0iIJZ9AcNQdSq3PZcSOFZrqBaOqvYlpU,11653
+westpa/mclib/__main__.py,sha256=cKqfE9koMcrHkslEPpFISA4Eblwl0mllaxn7pFeyX1A,881
+westpa/mclib/_mclib.c,sha256=3nnjZGksYOGvaX70Nm3I2DRtevFde-uycPIs8jmn0vM,1333524
+westpa/mclib/_mclib.cpython-312-aarch64-linux-gnu.so,sha256=aIo77PJ8sAE1u4tgSn-i-UfVZDBkU1rktgU-HwmrmyQ,2213264
+westpa/mclib/_mclib.pyx,sha256=Wx3txJyqlfJg2vTfHSapGp8q54chJuM9XhaWAIuCTXY,7931
+westpa/oldtools/__init__.py,sha256=rxAxsQNQMADy5j8xrqW_7Vk3D9ajM7lfDjHaKQHRDTI,62
+westpa/oldtools/files.py,sha256=JmLtZqxD88cybEHcOU6kodAeOJYxylpYFl4OQqU13Hs,944
+westpa/oldtools/miscfn.py,sha256=595W28JazmiU9ioDgOKU9ZxtXJue_q-8WcpOKTgkikQ,909
+westpa/oldtools/aframe/__init__.py,sha256=1MMuHYaL790Y1bh7NU3gweTYRIr2xgR1U9bmNrJVrSM,1047
+westpa/oldtools/aframe/atool.py,sha256=5_ZkivLChU1wMaEvI-F7i-huMRYg2Dy8AH36eivWI0Y,2185
+westpa/oldtools/aframe/base_mixin.py,sha256=OAK5NfVfwdPxvFzhxxT_oEnFKR_5s0NRoqTVA6G1gXY,654
+westpa/oldtools/aframe/binning.py,sha256=L259HcIn-1Qz1AKUWBXjZ3HFE0odry7OZf-aG070fSE,7565
+westpa/oldtools/aframe/data_reader.py,sha256=nuIkR-vFRW_stcXwcjMSZI1RO73By-x-phfTrlD73Jc,20927
+westpa/oldtools/aframe/iter_range.py,sha256=HFODveMwtKAbHXpbt8bII7edVy8RqwC-QPlLXLX66dU,8465
+westpa/oldtools/aframe/kinetics.py,sha256=Ohq_B6zbxE6wVX40Ox8FuiGmnrhQ0h4ovvZnJuoul-I,4389
+westpa/oldtools/aframe/mcbs.py,sha256=TmHGoatGId8iL1g1RiLiqZBwjl0ipFhtza2e0mxuyn8,6037
+westpa/oldtools/aframe/output.py,sha256=SVFF-fXsl12f8mV5xTvy8rm5YIs_p4xDvN8zEYaVnTE,1540
+westpa/oldtools/aframe/plotting.py,sha256=IUa8XmuT_tkWmmbMZluKzsBrUfcfce7Phk9xigacOu4,2455
+westpa/oldtools/aframe/trajwalker.py,sha256=mXkLMg3aIBo76fogCXZs3xNwpTc9Y6qfHNIEhYRIERg,5540
+westpa/oldtools/aframe/transitions.py,sha256=3cQan9ju2s5hW9KvYs38kuKvSh5RjAsvHlvaY2eOZ_M,18542
+westpa/oldtools/cmds/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
+westpa/oldtools/cmds/w_ttimes.py,sha256=5fmAMwqfEuaLd5FK2eXtzBtAIG2aogjlWzBHCpyCpaM,13243
+westpa/oldtools/stats/__init__.py,sha256=KFbQJ1tD1Dnq6x50hv_g8xlaL45E65cATSg4APIzweY,119
+westpa/oldtools/stats/accumulator.py,sha256=AZ1RshALSHjdhfDXidE5_yHaDEsdDXfSzsmogECCoJ8,1137
+westpa/oldtools/stats/edfs.py,sha256=qwgSVoNk_UnnPi1SvXnrQQR28cS-irZvwCErbXdWW1I,4096
+westpa/oldtools/stats/mcbs.py,sha256=pkjV9QPNJQvwW0fURDOkr6OvTS20VVbcCp4bVp0iOMA,3511
+westpa/tools/__init__.py,sha256=HZ4dvK0DV20RfuSzbABWz1qJMIEd1MinBa4tnSDgXa0,1032
+westpa/tools/binning.py,sha256=JtkOcU20IMX98MUp0mH7YMS_R3ENv11mnT8mD8qxojs,20713
+westpa/tools/core.py,sha256=y8kn8TN_R8h3iRE5oES-0BFHk3QLQMOmN66HrlXLons,12102
+westpa/tools/data_reader.py,sha256=i4Uv4OGwiPN-vLrCGOf1vtgMgnLqIg0fYVA0Jn4iXG4,6316
+westpa/tools/dtypes.py,sha256=5aEHhfqX6BJuTBUyirehZJ_G3al1q5GSWZSHyQmhynU,913
+westpa/tools/iter_range.py,sha256=nVQIvqJ9oXOALyQIFsFp_UqMjW5BBQUd1ShZttb20xo,8730
+westpa/tools/kinetics_tool.py,sha256=E_Yy4iYr7AxAOLNaty4j2CmczDBfMVJGSlQs4zIL_5A,14890
+westpa/tools/plot.py,sha256=JlNe5GenVYjnEPNC_6kesu5qv9H6HFOfrBUjGHfSMqY,12854
+westpa/tools/progress.py,sha256=LimIp3qr7rO7ZLGg2SgieFkzEYk1Sn8BtMAhOLRalnA,499
+westpa/tools/selected_segs.py,sha256=cC6YKvhxj6IPz9ybF9Te89nBEKtcaypTjzKPPDQC2uc,4943
+westpa/tools/wipi.py,sha256=ozNkR9d3oAUQn_TCyCk2bEKQWEmn6_NOtjXzAJPN1kM,29046
+westpa/trajtree/__init__.py,sha256=K64Ok5bUP-fXo1H2rigJqxCnm-U23tJlRngNOnzR3gs,96
+westpa/trajtree/_trajtree.c,sha256=KgasMd3dqY4VqL_rMjXEZXsDiX4vpKii5xPpMWJDn6o,765132
+westpa/trajtree/_trajtree.cpython-312-aarch64-linux-gnu.so,sha256=q-qn6iaj8GYv4T-6QYl0xmkXFpjAtyH9Xx_wmBmlbHc,1184640
+westpa/trajtree/_trajtree.pyx,sha256=w0iXHlQUHTZZrFvw-5RK72iXVbdPFY008C1_kN6DpUA,5378
+westpa/trajtree/trajtree.py,sha256=sLf4kTi0QyvFdbSR__YcPwOR2wcOxtlkC4IPUFcq-9M,4497
+westpa/westext/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
+westpa/westext/adaptvoronoi/__init__.py,sha256=Zk7CiLsUJr3qZwZPKSqOBTOVV8uUvsMXkCbiTflMLHA,88
+westpa/westext/adaptvoronoi/adaptVor_driver.py,sha256=xZdBJo-VcX8USB-vpBZWh1qDCMwP-_GMl7V04zaxXN4,8827
+westpa/westext/hamsm_restarting/__init__.py,sha256=0vhEngHBLOp89Mp1CVvt9BYDPosrc1nWGZVNicKFuf8,59
+westpa/westext/hamsm_restarting/example_overrides.py,sha256=3eDzKh_F0yNVm0lN4u0Pnrnj_WR9y4JDXa1-CU7qlbY,1065
+westpa/westext/hamsm_restarting/restart_driver.py,sha256=c5D1I82NVo93_zPcGVtA12c2P10mK_NmkBx06upz-GU,50284
+westpa/westext/stringmethod/__init__.py,sha256=1Nk3Uygs6GWr_FJbNH0Rss2DENurIm4WGx86V0qXxy8,310
+westpa/westext/stringmethod/fourier_fitting.py,sha256=499B3GdZ_pYuFP6kK7ICDnL8StMHSKgrjPX9Xyl1NL8,2256
+westpa/westext/stringmethod/string_driver.py,sha256=8z4pEuflwRx0mb-KaRaqEk98cYUd2cvjglXDp4BRNQQ,9369
+westpa/westext/stringmethod/string_method.py,sha256=4Mb2rtlnIWm7Xym3Lu5RB3c5HulE8tl6Jj3HYvYFjAQ,10421
+westpa/westext/weed/BinCluster.py,sha256=sx9xzZy_ot54TkFuBrCXzAtdAwT89TQEpj2cexx9lVo,7680
+westpa/westext/weed/ProbAdjustEquil.py,sha256=LEJyaEYPaHkXH6lIxgsSKbqTTtuwaoQ-IiBaR9r7Dlk,4248
+westpa/westext/weed/UncertMath.py,sha256=RvmETtO4Jr7ti_aaO9jlzTTemqkbtwFljT6Thibn_u8,8768
+westpa/westext/weed/__init__.py,sha256=LTg42k-I3HbtOWkbWkMHOLA-AK23rFz2ja8zg0qFCvk,451
+westpa/westext/weed/weed_driver.py,sha256=zYwFNpJnocds3DHOEz0P3WJU0CzfnuKoBSuVM543jKs,8770
+westpa/westext/wess/ProbAdjust.py,sha256=zc0H_SURBTgxvZFQCFrXeq_pHzRDAG-ejnD6WKQGt5o,3233
+westpa/westext/wess/__init__.py,sha256=5nw6mcZx7eI4szw0v2q8XBusvb0Q2MUCgGKQUx2j0DE,153
+westpa/westext/wess/wess_driver.py,sha256=6-qAfSL8MNrZqIT76ewOjotcJnIVWubfHynHscGEwQE,9632
+westpa/work_managers/__init__.py,sha256=nHbI9PmRosOeZ11gCHIwpv9qwgXbwUnGt9vIZ0nLtOg,1670
+westpa/work_managers/core.py,sha256=NVe9XhcfizBzXjkymgeo0xLzNLP0tP6-VoTE0uxu91U,15061
+westpa/work_managers/environment.py,sha256=WexOkNB8ovvByB78kXB6uzm7nlE-fIB42IpfLIvZzoI,4948
+westpa/work_managers/mpi.py,sha256=ArxswC1CMgBc5rZ1nr4cQQvwHlCWAcN-BkZt8ilhSgk,9511
+westpa/work_managers/processes.py,sha256=Mtpm3FCR9UoiK3rbofHIdwHPfM_bwgM3sz7fJekQQnE,7757
+westpa/work_managers/serial.py,sha256=fo5Sql5wO4PdFy2VbcssWy0G459MJwKjRWkklK6nDxo,694
+westpa/work_managers/threads.py,sha256=-Xktf-LPqVRf7sMW7Yqdc_ayO_4x_f0zA9iZS_G-fuI,2335
+westpa/work_managers/zeromq/__init__.py,sha256=rrl4YbEaZr2AiEBTMlhvEFH83dBlAwWR_1L8UkqoJVs,438
+westpa/work_managers/zeromq/core.py,sha256=XtwJRvB5I-2V2vYhR_T4tTLKxObsMgPvBbjSz2bJUX4,22731
+westpa/work_managers/zeromq/node.py,sha256=CeoJhXVqrZxrV3lMnDtm3LNkGFxjS4dr3E6wd7ZQRTE,4877
+westpa/work_managers/zeromq/work_manager.py,sha256=UB_WvnejDRVi1ZU2QWpP9uzhnccOH7b3qHgU-wSstTY,22425
+westpa/work_managers/zeromq/worker.py,sha256=YE-iU7_yOiVIu8Aal5j-qrq8sNsG4JSVtRJAiFjnBcw,12940
+westpa-2022.13.dist-info/METADATA,sha256=2mWrLTLmQwHBeKAAJ9rrNqw0HwzUUZm_uNt37nSr8n0,7392
+westpa-2022.13.dist-info/WHEEL,sha256=8dLfIaEdZhvKMcxjctjlRF9OMhsXJ-Ot8dAcG4hIc8U,193
+westpa-2022.13.dist-info/entry_points.txt,sha256=ynuyZj7vSuOx3tVXj7_PAduVblO9YoN4pm-aikyB0gE,1479
+westpa-2022.13.dist-info/top_level.txt,sha256=otaLnQtwo9jKCJmja4iOOsOVDThUvPfjJaeLrgGEhlE,7
+westpa-2022.13.dist-info/RECORD,,
+westpa-2022.13.dist-info/licenses/LICENSE,sha256=I2wUldIRJmflTYUxmSiITSZEKvlovlMPrE3JU5IslkY,1074

westpa-2022.13.dist-info/WHEEL

@@ -0,0 +1,7 @@
+Wheel-Version: 1.0
+Generator: setuptools (80.9.0)
+Root-Is-Purelib: false
+Tag: cp312-cp312-manylinux_2_17_aarch64
+Tag: cp312-cp312-manylinux2014_aarch64
+Tag: cp312-cp312-manylinux_2_28_aarch64
+