westpa 2022.12__cp313-cp313-macosx_10_13_x86_64.whl
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- westpa/__init__.py +14 -0
- westpa/_version.py +21 -0
- westpa/analysis/__init__.py +5 -0
- westpa/analysis/core.py +746 -0
- westpa/analysis/statistics.py +27 -0
- westpa/analysis/trajectories.py +360 -0
- westpa/cli/__init__.py +0 -0
- westpa/cli/core/__init__.py +0 -0
- westpa/cli/core/w_fork.py +152 -0
- westpa/cli/core/w_init.py +230 -0
- westpa/cli/core/w_run.py +77 -0
- westpa/cli/core/w_states.py +212 -0
- westpa/cli/core/w_succ.py +99 -0
- westpa/cli/core/w_truncate.py +68 -0
- westpa/cli/tools/__init__.py +0 -0
- westpa/cli/tools/ploterr.py +506 -0
- westpa/cli/tools/plothist.py +706 -0
- westpa/cli/tools/w_assign.py +596 -0
- westpa/cli/tools/w_bins.py +166 -0
- westpa/cli/tools/w_crawl.py +119 -0
- westpa/cli/tools/w_direct.py +547 -0
- westpa/cli/tools/w_dumpsegs.py +94 -0
- westpa/cli/tools/w_eddist.py +506 -0
- westpa/cli/tools/w_fluxanl.py +376 -0
- westpa/cli/tools/w_ipa.py +833 -0
- westpa/cli/tools/w_kinavg.py +127 -0
- westpa/cli/tools/w_kinetics.py +96 -0
- westpa/cli/tools/w_multi_west.py +414 -0
- westpa/cli/tools/w_ntop.py +213 -0
- westpa/cli/tools/w_pdist.py +515 -0
- westpa/cli/tools/w_postanalysis_matrix.py +82 -0
- westpa/cli/tools/w_postanalysis_reweight.py +53 -0
- westpa/cli/tools/w_red.py +491 -0
- westpa/cli/tools/w_reweight.py +780 -0
- westpa/cli/tools/w_select.py +226 -0
- westpa/cli/tools/w_stateprobs.py +111 -0
- westpa/cli/tools/w_trace.py +599 -0
- westpa/core/__init__.py +0 -0
- westpa/core/_rc.py +673 -0
- westpa/core/binning/__init__.py +55 -0
- westpa/core/binning/_assign.cpython-313-darwin.so +0 -0
- westpa/core/binning/assign.py +455 -0
- westpa/core/binning/binless.py +96 -0
- westpa/core/binning/binless_driver.py +54 -0
- westpa/core/binning/binless_manager.py +190 -0
- westpa/core/binning/bins.py +47 -0
- westpa/core/binning/mab.py +506 -0
- westpa/core/binning/mab_driver.py +54 -0
- westpa/core/binning/mab_manager.py +198 -0
- westpa/core/data_manager.py +1694 -0
- westpa/core/extloader.py +74 -0
- westpa/core/h5io.py +995 -0
- westpa/core/kinetics/__init__.py +24 -0
- westpa/core/kinetics/_kinetics.cpython-313-darwin.so +0 -0
- westpa/core/kinetics/events.py +147 -0
- westpa/core/kinetics/matrates.py +156 -0
- westpa/core/kinetics/rate_averaging.py +266 -0
- westpa/core/progress.py +218 -0
- westpa/core/propagators/__init__.py +54 -0
- westpa/core/propagators/executable.py +719 -0
- westpa/core/reweight/__init__.py +14 -0
- westpa/core/reweight/_reweight.cpython-313-darwin.so +0 -0
- westpa/core/reweight/matrix.py +126 -0
- westpa/core/segment.py +119 -0
- westpa/core/sim_manager.py +835 -0
- westpa/core/states.py +359 -0
- westpa/core/systems.py +93 -0
- westpa/core/textio.py +74 -0
- westpa/core/trajectory.py +330 -0
- westpa/core/we_driver.py +910 -0
- westpa/core/wm_ops.py +43 -0
- westpa/core/yamlcfg.py +391 -0
- westpa/fasthist/__init__.py +34 -0
- westpa/fasthist/_fasthist.cpython-313-darwin.so +0 -0
- westpa/mclib/__init__.py +271 -0
- westpa/mclib/__main__.py +28 -0
- westpa/mclib/_mclib.cpython-313-darwin.so +0 -0
- westpa/oldtools/__init__.py +4 -0
- westpa/oldtools/aframe/__init__.py +35 -0
- westpa/oldtools/aframe/atool.py +75 -0
- westpa/oldtools/aframe/base_mixin.py +26 -0
- westpa/oldtools/aframe/binning.py +178 -0
- westpa/oldtools/aframe/data_reader.py +560 -0
- westpa/oldtools/aframe/iter_range.py +200 -0
- westpa/oldtools/aframe/kinetics.py +117 -0
- westpa/oldtools/aframe/mcbs.py +153 -0
- westpa/oldtools/aframe/output.py +39 -0
- westpa/oldtools/aframe/plotting.py +90 -0
- westpa/oldtools/aframe/trajwalker.py +126 -0
- westpa/oldtools/aframe/transitions.py +469 -0
- westpa/oldtools/cmds/__init__.py +0 -0
- westpa/oldtools/cmds/w_ttimes.py +361 -0
- westpa/oldtools/files.py +34 -0
- westpa/oldtools/miscfn.py +23 -0
- westpa/oldtools/stats/__init__.py +4 -0
- westpa/oldtools/stats/accumulator.py +35 -0
- westpa/oldtools/stats/edfs.py +129 -0
- westpa/oldtools/stats/mcbs.py +96 -0
- westpa/tools/__init__.py +33 -0
- westpa/tools/binning.py +472 -0
- westpa/tools/core.py +340 -0
- westpa/tools/data_reader.py +159 -0
- westpa/tools/dtypes.py +31 -0
- westpa/tools/iter_range.py +198 -0
- westpa/tools/kinetics_tool.py +340 -0
- westpa/tools/plot.py +283 -0
- westpa/tools/progress.py +17 -0
- westpa/tools/selected_segs.py +154 -0
- westpa/tools/wipi.py +751 -0
- westpa/trajtree/__init__.py +4 -0
- westpa/trajtree/_trajtree.cpython-313-darwin.so +0 -0
- westpa/trajtree/trajtree.py +117 -0
- westpa/westext/__init__.py +0 -0
- westpa/westext/adaptvoronoi/__init__.py +3 -0
- westpa/westext/adaptvoronoi/adaptVor_driver.py +214 -0
- westpa/westext/hamsm_restarting/__init__.py +3 -0
- westpa/westext/hamsm_restarting/example_overrides.py +35 -0
- westpa/westext/hamsm_restarting/restart_driver.py +1165 -0
- westpa/westext/stringmethod/__init__.py +11 -0
- westpa/westext/stringmethod/fourier_fitting.py +69 -0
- westpa/westext/stringmethod/string_driver.py +253 -0
- westpa/westext/stringmethod/string_method.py +306 -0
- westpa/westext/weed/BinCluster.py +180 -0
- westpa/westext/weed/ProbAdjustEquil.py +100 -0
- westpa/westext/weed/UncertMath.py +247 -0
- westpa/westext/weed/__init__.py +10 -0
- westpa/westext/weed/weed_driver.py +192 -0
- westpa/westext/wess/ProbAdjust.py +101 -0
- westpa/westext/wess/__init__.py +6 -0
- westpa/westext/wess/wess_driver.py +217 -0
- westpa/work_managers/__init__.py +57 -0
- westpa/work_managers/core.py +396 -0
- westpa/work_managers/environment.py +134 -0
- westpa/work_managers/mpi.py +318 -0
- westpa/work_managers/processes.py +187 -0
- westpa/work_managers/serial.py +28 -0
- westpa/work_managers/threads.py +79 -0
- westpa/work_managers/zeromq/__init__.py +20 -0
- westpa/work_managers/zeromq/core.py +641 -0
- westpa/work_managers/zeromq/node.py +131 -0
- westpa/work_managers/zeromq/work_manager.py +526 -0
- westpa/work_managers/zeromq/worker.py +320 -0
- westpa-2022.12.dist-info/AUTHORS +22 -0
- westpa-2022.12.dist-info/LICENSE +21 -0
- westpa-2022.12.dist-info/METADATA +193 -0
- westpa-2022.12.dist-info/RECORD +149 -0
- westpa-2022.12.dist-info/WHEEL +6 -0
- westpa-2022.12.dist-info/entry_points.txt +29 -0
- westpa-2022.12.dist-info/top_level.txt +1 -0
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westpa/oldtools/aframe/__init__.py,sha256=1MMuHYaL790Y1bh7NU3gweTYRIr2xgR1U9bmNrJVrSM,1047
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westpa/oldtools/aframe/data_reader.py,sha256=nuIkR-vFRW_stcXwcjMSZI1RO73By-x-phfTrlD73Jc,20927
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westpa/oldtools/aframe/transitions.py,sha256=3cQan9ju2s5hW9KvYs38kuKvSh5RjAsvHlvaY2eOZ_M,18542
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westpa/oldtools/aframe/base_mixin.py,sha256=OAK5NfVfwdPxvFzhxxT_oEnFKR_5s0NRoqTVA6G1gXY,654
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westpa/oldtools/aframe/iter_range.py,sha256=HFODveMwtKAbHXpbt8bII7edVy8RqwC-QPlLXLX66dU,8465
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westpa/oldtools/aframe/kinetics.py,sha256=Ohq_B6zbxE6wVX40Ox8FuiGmnrhQ0h4ovvZnJuoul-I,4389
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westpa/oldtools/aframe/output.py,sha256=SVFF-fXsl12f8mV5xTvy8rm5YIs_p4xDvN8zEYaVnTE,1540
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westpa/oldtools/stats/__init__.py,sha256=KFbQJ1tD1Dnq6x50hv_g8xlaL45E65cATSg4APIzweY,119
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westpa/oldtools/stats/edfs.py,sha256=qwgSVoNk_UnnPi1SvXnrQQR28cS-irZvwCErbXdWW1I,4096
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westpa/oldtools/stats/accumulator.py,sha256=AZ1RshALSHjdhfDXidE5_yHaDEsdDXfSzsmogECCoJ8,1137
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westpa/work_managers/threads.py,sha256=-Xktf-LPqVRf7sMW7Yqdc_ayO_4x_f0zA9iZS_G-fuI,2335
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westpa/work_managers/mpi.py,sha256=ArxswC1CMgBc5rZ1nr4cQQvwHlCWAcN-BkZt8ilhSgk,9511
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westpa/work_managers/serial.py,sha256=fo5Sql5wO4PdFy2VbcssWy0G459MJwKjRWkklK6nDxo,694
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westpa/work_managers/zeromq/worker.py,sha256=YE-iU7_yOiVIu8Aal5j-qrq8sNsG4JSVtRJAiFjnBcw,12940
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westpa/work_managers/zeromq/node.py,sha256=CeoJhXVqrZxrV3lMnDtm3LNkGFxjS4dr3E6wd7ZQRTE,4877
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westpa-2022.12.dist-info/RECORD,,
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westpa-2022.12.dist-info/LICENSE,sha256=I2wUldIRJmflTYUxmSiITSZEKvlovlMPrE3JU5IslkY,1074
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westpa-2022.12.dist-info/AUTHORS,sha256=ArOZQ8ltOK_8MVF2e7KsoLQCcb5pzKuU7TsMp1rrO8o,666
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westpa-2022.12.dist-info/WHEEL,sha256=dcs9JaPvTQatUzmSh6Az_iLJKx0IT1WKq_c5qaF4d_Y,138
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westpa-2022.12.dist-info/entry_points.txt,sha256=0Ym8meKTdYbUEMtUHF_4zaZP__4ldfFnoYXyYlKRB6s,1428
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westpa-2022.12.dist-info/top_level.txt,sha256=otaLnQtwo9jKCJmja4iOOsOVDThUvPfjJaeLrgGEhlE,7
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westpa-2022.12.dist-info/METADATA,sha256=Ez6AK9J-B6NujAftGF5RIptGMP9iI0_yS23LuM2_nBc,7815
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@@ -0,0 +1,29 @@
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1
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+
[console_scripts]
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2
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ploterr = westpa.cli.tools.ploterr:entry_point
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3
|
+
plothist = westpa.cli.tools.plothist:entry_point
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4
|
+
w_assign = westpa.cli.tools.w_assign:entry_point
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5
|
+
w_bins = westpa.cli.tools.w_bins:entry_point
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6
|
+
w_crawl = westpa.cli.tools.w_crawl:entry_point
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|
+
w_direct = westpa.cli.tools.w_direct:entry_point
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+
w_dumpsegs = westpa.cli.tools.w_dumpsegs:entry_point
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9
|
+
w_eddist = westpa.cli.tools.w_eddist:entry_point
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|
+
w_fluxanl = westpa.cli.tools.w_fluxanl:entry_point
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+
w_fork = westpa.cli.core.w_fork:entry_point
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+
w_init = westpa.cli.core.w_init:entry_point
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w_ipa = westpa.cli.tools.w_ipa:entry_point
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|
+
w_kinavg = westpa.cli.tools.w_kinavg:entry_point
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w_kinetics = westpa.cli.tools.w_kinetics:entry_point
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w_multi_west = westpa.cli.tools.w_multi_west:entry_point
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+
w_ntop = westpa.cli.tools.w_ntop:entry_point
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+
w_pdist = westpa.cli.tools.w_pdist:entry_point
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|
+
w_postanalysis_matrix = westpa.cli.tools.w_postanalysis_matrix:entry_point
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|
+
w_postanalysis_reweight = westpa.cli.tools.w_postanalysis_reweight:entry_point
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w_red = westpa.cli.tools.w_red:entry_point
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|
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w_reweight = westpa.cli.tools.w_reweight:entry_point
|
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|
+
w_run = westpa.cli.core.w_run:entry_point
|
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24
|
+
w_select = westpa.cli.tools.w_select:entry_point
|
|
25
|
+
w_stateprobs = westpa.cli.tools.w_stateprobs:entry_point
|
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26
|
+
w_states = westpa.cli.core.w_states:entry_point
|
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27
|
+
w_succ = westpa.cli.core.w_succ:entry_point
|
|
28
|
+
w_trace = westpa.cli.tools.w_trace:entry_point
|
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29
|
+
w_truncate = westpa.cli.core.w_truncate:entry_point
|
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@@ -0,0 +1 @@
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1
|
+
westpa
|