slow to import dpdata

[link89]

I find that it would takes up to 30s to run just import dpdata on the login node of HPC. I did some investigation myself and find that it would load almost all the modules into memory when importing the dpdata module.

Here is the relative code:
https://github.com/deepmodeling/dpdata/blob/master/dpdata/__init__.py#L21-L30

Is it possible to just remove the __all__ expression? I think it is for users who like to use from dpdata import *, which is not a good practices IMO.

[njzjz]

Details

import time: self [us] | cumulative | imported package
import time:       151 |        151 |   _io
import time:        51 |         51 |   marshal
import time:       231 |        231 |   posix
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import time:        68 |         68 |               _sre
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import time:       137 |        137 |   __editable___dpgen_0_11_2_dev40_g84f64dd_d20230618_finder
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import time:       152 |        801 |     copy
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import time:       363 |       1918 |           numpy.core.shape_base
import time:       206 |        206 |           numpy.core._ufunc_config
import time:       589 |        589 |           numpy.core.arrayprint
import time:       136 |        136 |           numpy.core._asarray
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import time:        41 |         41 |                                           six.moves.winreg
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import time:        49 |       1322 |                               setuptools.extern.more_itertools
import time:       747 |        747 |                               setuptools._normalization
import time:       184 |        184 |                                 distutils.command.bdist
import time:       149 |        332 |                               setuptools.command
import time:        80 |         80 |                               setuptools.windows_support
import time:       434 |        434 |                                         dataclasses
import time:       353 |        353 |                                                 setuptools._vendor.packaging._elffile
import time:       319 |        671 |                                               setuptools._vendor.packaging._manylinux
import time:       194 |        194 |                                               setuptools._vendor.packaging._musllinux
import time:       390 |       1254 |                                             setuptools.extern.packaging.tags
import time:       104 |        104 |                                               setuptools.extern.packaging._structures
import time:       520 |        624 |                                             setuptools.extern.packaging.version
import time:       277 |       2154 |                                           setuptools.extern.packaging.utils
import time:      3526 |       5680 |                                         setuptools.extern.packaging.specifiers
import time:      3718 |       9831 |                                       setuptools.extern.packaging._tokenizer
import time:       369 |      10200 |                                     setuptools.extern.packaging._parser
import time:       290 |        290 |                                     setuptools.extern.packaging.markers
import time:       158 |      10647 |                                   setuptools.extern.packaging.requirements
import time:        87 |         87 |                                     setuptools._path
import time:       525 |        611 |                                   setuptools.config.expand
import time:       669 |      11926 |                                 setuptools.config.setupcfg
import time:       115 |      12041 |                               setuptools.config
import time:       133 |        133 |                                 setuptools.errors
import time:      1533 |       1533 |                                     email._header_value_parser
import time:       403 |       1936 |                                   email.headerregistry
import time:       393 |       2329 |                                 setuptools.config._apply_pyprojecttoml
import time:       304 |       2764 |                               setuptools.config.pyprojecttoml
import time:       307 |        307 |                               setuptools.discovery
import time:        81 |         81 |                                     setuptools._vendor.jaraco
import time:        68 |        148 |                                   setuptools.extern.jaraco
import time:       182 |        182 |                                   setuptools.extern.jaraco.functools
import time:       683 |        683 |                                   setuptools.extern.jaraco.context
import time:       429 |       1440 |                                 setuptools.extern.jaraco.text
import time:       155 |       1594 |                               setuptools._reqs
import time:        74 |         74 |                                 setuptools._itertools
import time:       142 |        215 |                               setuptools._entry_points
import time:       472 |      20436 |                             setuptools.dist
import time:        67 |         67 |                                 setuptools.py34compat
import time:        87 |        154 |                               setuptools._imp
import time:       132 |        285 |                             setuptools.depends
import time:        82 |         82 |                             setuptools.logging
import time:       784 |      48533 |                           distutils
import time:       431 |      48964 |                         distutils.version
import time:       571 |      49534 |                       numexpr.expressions
import time:       189 |        189 |                         numexpr.utils
import time:      1020 |       1209 |                       numexpr.necompiler
import time:       105 |        105 |                       numexpr.version
import time:       707 |      53349 |                     pandas.core.computation.check
import time:       178 |      53609 |                   pandas.core.computation.expressions
import time:        99 |         99 |                   pandas.core.ops.missing
import time:        72 |         72 |                   pandas.core.ops.dispatch
import time:        68 |         68 |                   pandas.core.ops.invalid
import time:       199 |      54260 |                 pandas.core.ops.array_ops
import time:       110 |        110 |                 pandas.core.ops.common
import time:       122 |        122 |                 pandas.core.ops.docstrings
import time:        92 |         92 |                 pandas.core.ops.mask_ops
import time:       149 |        149 |                 pandas.core.ops.methods
import time:       213 |      55013 |               pandas.core.ops
import time:       190 |        190 |               pandas.core.sorting
import time:       437 |      56183 |             pandas.core.arrays.base
import time:       187 |        187 |                   bottleneck.reduce
import time:        95 |         95 |                   bottleneck.nonreduce
import time:        86 |         86 |                   bottleneck.nonreduce_axis
import time:        93 |         93 |                   bottleneck.move
import time:       112 |        112 |                     bottleneck.slow.reduce
import time:        65 |         65 |                     bottleneck.slow.nonreduce
import time:        82 |         82 |                     bottleneck.slow.nonreduce_axis
import time:       151 |        151 |                     bottleneck.slow.move
import time:       105 |        514 |                   bottleneck.slow
import time:        69 |         69 |                     bottleneck.benchmark
import time:        56 |         56 |                         gc
import time:       140 |        196 |                       timeit
import time:        67 |        262 |                     bottleneck.benchmark.autotimeit
import time:       128 |        458 |                   bottleneck.benchmark.bench
import time:        97 |         97 |                   bottleneck.benchmark.bench_detailed
import time:        66 |         66 |                     bottleneck.tests
import time:       129 |        195 |                   bottleneck.tests.util
import time:        93 |         93 |                   bottleneck._pytesttester
import time:        63 |         63 |                   bottleneck._version
import time:       719 |       2594 |                 pandas.core.nanops
import time:       117 |        117 |                 pandas.core.array_algos.masked_reductions
import time:       320 |        320 |                 pandas.core.arraylike
import time:       427 |       3456 |               pandas.core.arrays.masked
import time:       237 |       3693 |             pandas.core.arrays.boolean
import time:       256 |        256 |               pandas._libs.arrays
import time:       253 |        253 |               pandas.core.accessor
import time:        75 |         75 |                 pandas.core.array_algos.transforms
import time:       343 |        418 |               pandas.core.arrays._mixins
import time:       577 |        577 |               pandas.core.base
import time:      1596 |       1596 |                   pandas.core.strings.accessor
import time:       174 |        174 |                   pandas.core.strings.base
import time:       108 |       1877 |                 pandas.core.strings
import time:       160 |        160 |                 unicodedata
import time:       289 |       2325 |               pandas.core.strings.object_array
import time:       107 |        107 |                 pandas.io
import time:       120 |        227 |               pandas.io.formats
import time:       101 |        101 |               pandas.io.formats.console
import time:       671 |       4825 |             pandas.core.arrays.categorical
import time:        80 |         80 |                 pandas.tseries
import time:       268 |        268 |                 pandas.tseries.frequencies
import time:       788 |       1136 |               pandas.core.arrays.datetimelike
import time:       109 |        109 |               pandas.core.arrays._ranges
import time:       226 |        226 |                 pandas.core.arrays.numeric
import time:        77 |         77 |                   pandas.core.tools
import time:       127 |        203 |                 pandas.core.tools.numeric
import time:       289 |        717 |               pandas.core.arrays.integer
import time:        88 |         88 |               pandas.tseries.offsets
import time:       458 |       2506 |             pandas.core.arrays.datetimes
import time:       196 |        196 |             pandas.core.arrays.floating
import time:        74 |         74 |                 pandas.core.indexes
import time:       370 |        370 |                 pandas._libs.index
import time:       335 |        335 |                 pandas._libs.join
import time:       314 |        314 |                         pandas._libs.sparse
import time:       152 |        152 |                         pandas.core.arrays.sparse.dtype
import time:       227 |        227 |                         pandas.io.formats.printing
import time:       320 |       1012 |                       pandas.core.arrays.sparse.array
import time:       192 |       1203 |                     pandas.core.arrays.sparse.accessor
import time:        87 |       1290 |                   pandas.core.arrays.sparse
import time:       150 |       1440 |                 pandas.core.dtypes.concat
import time:       106 |        106 |                 pandas.core.array_algos.putmask
import time:       105 |        105 |                 pandas.core.indexes.frozen
import time:      1726 |       4153 |               pandas.core.indexes.base
import time:       793 |       4946 |             pandas.core.arrays.interval
import time:       412 |        412 |             pandas.core.arrays.numpy_
import time:       754 |        754 |             pandas.core.arrays.period
import time:       382 |        382 |             pandas.core.arrays.string_
import time:       321 |        321 |             pandas.core.arrays.string_arrow
import time:       350 |        350 |             pandas.core.arrays.timedeltas
import time:       183 |      74744 |           pandas.core.arrays
import time:       126 |        126 |           pandas.core.flags
import time:       316 |        316 |               pandas._libs.reduction
import time:       317 |        317 |                     pandas.core.indexes.extension
import time:       339 |        656 |                   pandas.core.indexes.category
import time:       338 |        338 |                       pandas.core.indexes.numeric
import time:       114 |        114 |                       pandas.core.tools.timedeltas
import time:       478 |        928 |                     pandas.core.indexes.datetimelike
import time:        98 |         98 |                     pandas.core.tools.times
import time:       695 |       1719 |                   pandas.core.indexes.datetimes
import time:      1061 |       1061 |                     pandas.core.indexes.multi
import time:       176 |        176 |                     pandas.core.indexes.timedeltas
import time:       588 |       1824 |                   pandas.core.indexes.interval
import time:       324 |        324 |                   pandas.core.indexes.period
import time:       857 |        857 |                   pandas.core.indexes.range
import time:       152 |       5531 |                 pandas.core.indexes.api
import time:       143 |       5673 |               pandas.core.aggregation
import time:       405 |        405 |               pandas.core.apply
import time:       230 |        230 |                     pandas._libs.indexing
import time:      1093 |       1322 |                   pandas.core.indexing
import time:        82 |         82 |                       pandas.core.reshape
import time:       184 |        184 |                             backports_abc
import time:       487 |        670 |                           pandas._libs.internals
import time:       241 |        241 |                             pandas._libs.writers
import time:       144 |        144 |                             pandas.core.array_algos.quantile
import time:       158 |        158 |                             pandas.core.array_algos.replace
import time:       652 |       1193 |                           pandas.core.internals.blocks
import time:       123 |       1986 |                         pandas.core.internals.api
import time:       173 |        173 |                           pandas.core.internals.base
import time:       442 |        615 |                         pandas.core.internals.array_manager
import time:       252 |        252 |                             pandas.core.internals.ops
import time:       417 |        669 |                           pandas.core.internals.managers
import time:       203 |        871 |                         pandas.core.internals.concat
import time:       100 |       3570 |                       pandas.core.internals
import time:       225 |       3876 |                     pandas.core.reshape.concat
import time:       238 |        238 |                         gzip
import time:       860 |       1097 |                       pandas.io.common
import time:       670 |       1767 |                     pandas.io.formats.format
import time:       196 |       5838 |                   pandas.core.describe
import time:       228 |        228 |                   pandas.core.internals.construction
import time:        90 |         90 |                   pandas.core.shared_docs
import time:        73 |         73 |                         pandas._libs.window
import time:       330 |        403 |                       pandas._libs.window.aggregations
import time:       140 |        140 |                       pandas.core.util.numba_
import time:        91 |         91 |                       pandas.core.window.common
import time:       186 |        186 |                       pandas.core.window.doc
import time:       282 |        282 |                         pandas._libs.window.indexers
import time:       301 |        582 |                       pandas.core.window.indexers
import time:       130 |        130 |                       pandas.core.window.numba_
import time:       161 |        161 |                       pandas.core.window.online
import time:      1133 |       1133 |                       pandas.core.window.rolling
import time:       427 |       3249 |                     pandas.core.window.ewm
import time:       558 |        558 |                     pandas.core.window.expanding
import time:        94 |       3901 |                   pandas.core.window
import time:      4291 |      15669 |                 pandas.core.generic
import time:        88 |         88 |                   pandas.core.reshape.util
import time:       318 |        406 |                 pandas.core.reshape.melt
import time:       253 |        253 |                   pandas._libs.reshape
import time:       438 |        438 |                   pandas.core.indexes.accessors
import time:        98 |         98 |                     pandas.arrays
import time:       310 |        408 |                   pandas.core.tools.datetimes
import time:       864 |        864 |                     pandas.plotting._core
import time:       138 |        138 |                     pandas.plotting._misc
import time:       104 |       1105 |                   pandas.plotting
import time:      2323 |       4526 |                 pandas.core.series
import time:       359 |        359 |                 pandas.io.formats.info
import time:     14559 |      35516 |               pandas.core.frame
import time:       211 |        211 |               pandas.core.groupby.base
import time:       386 |        386 |                 pandas._libs.groupby
import time:       136 |        136 |                 pandas.core.groupby.numba_
import time:        82 |         82 |                     pandas.core.groupby.categorical
import time:       235 |        316 |                   pandas.core.groupby.grouper
import time:       449 |        765 |                 pandas.core.groupby.ops
import time:      1632 |       2918 |               pandas.core.groupby.groupby
import time:      1375 |      46412 |             pandas.core.groupby.generic
import time:        95 |      46506 |           pandas.core.groupby
import time:       158 |     123577 |         pandas.core.api
import time:       130 |        130 |         pandas.tseries.api
import time:        89 |         89 |                 pandas.core.computation.common
import time:       154 |        243 |               pandas.core.computation.align
import time:       272 |        272 |                     pprint
import time:       193 |        193 |                     pandas.compat.chainmap
import time:       270 |        734 |                   pandas.core.computation.scope
import time:       366 |       1100 |                 pandas.core.computation.ops
import time:       139 |        139 |                 pandas.core.computation.parsing
import time:      1032 |       2269 |               pandas.core.computation.expr
import time:       243 |       2754 |             pandas.core.computation.engines
import time:       150 |       2903 |           pandas.core.computation.eval
import time:        93 |       2995 |         pandas.core.computation.api
import time:       794 |        794 |           pandas.core.reshape.merge
import time:       725 |        725 |           pandas.core.reshape.pivot
import time:       305 |        305 |           pandas.core.reshape.reshape
import time:       193 |        193 |           pandas.core.reshape.tile
import time:       169 |       2184 |         pandas.core.reshape.api
import time:       149 |        149 |           pandas.api.extensions
import time:        92 |         92 |           pandas.api.indexers
import time:       100 |        100 |             pandas.core.dtypes.api
import time:       100 |        200 |           pandas.api.types
import time:       148 |        588 |         pandas.api
import time:       133 |        133 |         pandas.util._print_versions
import time:       105 |        105 |           pandas.io.clipboards
import time:       170 |        170 |                 backports_abc
import time:       564 |        733 |               pandas._libs.parsers
import time:       152 |        152 |               pandas.io.excel._util
import time:       145 |        145 |                     pandas.io.date_converters
import time:      1257 |       1401 |                   pandas.io.parsers.base_parser
import time:       185 |        185 |                   pandas.io.parsers.c_parser_wrapper
import time:       314 |        314 |                   pandas.io.parsers.python_parser
import time:      1118 |       3017 |                 pandas.io.parsers.readers
import time:       108 |       3125 |               pandas.io.parsers
import time:       189 |        189 |               pandas.io.excel._odfreader
import time:       308 |        308 |               pandas.io.excel._openpyxl
import time:       130 |        130 |               pandas.io.excel._pyxlsb
import time:       121 |        121 |               pandas.io.excel._xlrd
import time:       833 |       5587 |             pandas.io.excel._base
import time:       187 |        187 |               pandas._libs.json
import time:       131 |        131 |                 pandas.io.formats._color_data
import time:       173 |        173 |                 pandas.io.formats.css
import time:       430 |        734 |               pandas.io.formats.excel
import time:       185 |       1105 |             pandas.io.excel._odswriter
import time:       183 |        183 |             pandas.io.excel._xlsxwriter
import time:       135 |        135 |             pandas.io.excel._xlwt
import time:       118 |       7126 |           pandas.io.excel
import time:       242 |        242 |           pandas.io.feather_format
import time:       109 |        109 |           pandas.io.gbq
import time:       516 |        516 |           pandas.io.html
import time:       495 |        495 |               pandas.io.json._normalize
import time:       121 |        121 |               pandas.io.json._table_schema
import time:       675 |       1290 |             pandas.io.json._json
import time:       112 |       1402 |           pandas.io.json
import time:        84 |         84 |           pandas.io.orc
import time:       293 |        293 |           pandas.io.parquet
import time:       170 |        170 |             pandas.compat.pickle_compat
import time:       234 |        404 |           pandas.io.pickle
import time:       370 |        370 |             pandas.core.computation.pytables
import time:      1355 |       1724 |           pandas.io.pytables
import time:       145 |        145 |             pandas.io.sas.sasreader
import time:       104 |        248 |           pandas.io.sas
import time:        84 |         84 |           pandas.io.spss
import time:       541 |        541 |           pandas.io.sql
import time:      1035 |       1035 |           pandas.io.stata
import time:       524 |        524 |           pandas.io.xml
import time:       194 |      14623 |         pandas.io.api
import time:       120 |        120 |         pandas.util._tester
import time:       201 |        201 |               pandas._testing._random
import time:       148 |        148 |               pandas._testing.contexts
import time:       190 |        538 |             pandas._testing._io
import time:        98 |         98 |             pandas._testing._warnings
import time:       145 |        145 |                 cmath
import time:       179 |        323 |               pandas._libs.testing
import time:       204 |        527 |             pandas._testing.asserters
import time:        81 |         81 |             pandas._testing.compat
import time:       472 |       1714 |           pandas._testing
import time:        78 |       1791 |         pandas.testing
import time:        76 |         76 |         pandas._version
import time:       326 |     180708 |       pandas
import time:       126 |        126 |           backports_abc
import time:       823 |        823 |           typing_extensions
import time:       117 |        117 |             backports_abc
import time:       111 |        111 |               backports_abc
import time:       109 |        109 |                 backports_abc
import time:       565 |        673 |               pydantic.typing
import time:      1573 |       2356 |             pydantic.errors
import time:       107 |        107 |               backports_abc
import time:       101 |        101 |                 backports_abc
import time:       209 |        310 |               pydantic.version
import time:       915 |       1331 |             pydantic.utils
import time:       529 |       4332 |           pydantic.class_validators
import time:       410 |        410 |           pydantic.config
import time:       100 |        100 |             backports_abc
import time:       853 |        853 |               ipaddress
import time:       106 |        106 |                 backports_abc
import time:       106 |        106 |                 colorsys
import time:       507 |        719 |               pydantic.color
import time:       106 |        106 |                 backports_abc
import time:        99 |         99 |                   backports_abc
import time:      1450 |       1450 |                   pydantic.datetime_parse
import time:       517 |       2065 |                 pydantic.validators
import time:       952 |       3123 |               pydantic.networks
import time:       105 |        105 |                 backports_abc
import time:      1460 |       1564 |               pydantic.types
import time:       241 |       6498 |             pydantic.json
import time:       419 |       7015 |           pydantic.error_wrappers
import time:       106 |        106 |             backports_abc
import time:       620 |        725 |           pydantic.fields
import time:       105 |        105 |             backports_abc
import time:       262 |        262 |             pydantic.parse
import time:       313 |        313 |               backports_abc
import time:       610 |        922 |             pydantic.schema
import time:      1503 |       2790 |           pydantic.main
import time:       644 |      16860 |         pydantic.dataclasses
import time:       105 |        105 |           backports_abc
import time:       265 |        370 |         pydantic.annotated_types
import time:       268 |        268 |         pydantic.decorator
import time:       102 |        102 |           backports_abc
import time:       647 |        748 |         pydantic.env_settings
import time:       238 |        238 |         pydantic.tools
import time:       301 |      18783 |       pydantic
import time:       100 |        100 |       bson
import time:       196 |        196 |               ruamel.yaml.compat
import time:       348 |        544 |             ruamel.yaml.error
import time:       157 |        157 |               ruamel.yaml.util
import time:       175 |        331 |             ruamel.yaml.reader
import time:       360 |        360 |               ruamel.yaml.tokens
import time:       427 |        786 |             ruamel.yaml.scanner
import time:       222 |        222 |               ruamel.yaml.events
import time:        83 |         83 |                   ruamel.yaml.anchor
import time:       164 |        247 |                 ruamel.yaml.scalarstring
import time:       591 |        838 |               ruamel.yaml.comments
import time:       285 |       1343 |             ruamel.yaml.parser
import time:       130 |        130 |               ruamel.yaml.nodes
import time:       135 |        265 |             ruamel.yaml.composer
import time:       155 |        155 |               ruamel.yaml.scalarint
import time:       115 |        115 |               ruamel.yaml.scalarfloat
import time:        94 |         94 |               ruamel.yaml.scalarbool
import time:        90 |         90 |               ruamel.yaml.timestamp
import time:       436 |        888 |             ruamel.yaml.constructor
import time:       898 |        898 |             ruamel.yaml.emitter
import time:       158 |        158 |             ruamel.yaml.serializer
import time:       303 |        303 |             ruamel.yaml.representer
import time:       291 |       5803 |           _ruamel_yaml
import time:       276 |        276 |           ruamel.yaml.resolver
import time:       233 |       6311 |         ruamel.yaml.cyaml
import time:       179 |        179 |           ruamel.yaml.loader
import time:       151 |        151 |           ruamel.yaml.dumper
import time:       389 |        718 |         ruamel.yaml.main
import time:       253 |       7281 |       ruamel.yaml
import time:       389 |     208011 |     monty.json
import time:       190 |        190 |       monty.io
import time:        80 |         80 |       monty.msgpack
import time:        96 |         96 |         msgpack._version
import time:       147 |        147 |         msgpack.exceptions
import time:       204 |        204 |         msgpack.ext
import time:       187 |        187 |         msgpack._cmsgpack
import time:       146 |        777 |       msgpack
import time:       116 |       1162 |     monty.serialization
import time:       123 |        123 |     dpdata.md.pbc
import time:       462 |        462 |       importlib.metadata
import time:        75 |         75 |         dpdata.siesta
import time:       120 |        195 |       dpdata.siesta.aiMD_output
import time:        80 |         80 |       dpdata.siesta.output
import time:        82 |         82 |         dpdata.plugin
import time:       134 |        216 |       dpdata.format
import time:        68 |         68 |         dpdata.xyz
import time:       141 |        208 |       dpdata.xyz.quip_gap_xyz
import time:        98 |         98 |       dpdata.xyz.xyz
import time:        68 |         68 |         dpdata.pwmat
import time:       938 |        938 |         dpdata.periodic_table
import time:       130 |       1135 |       dpdata.pwmat.atomconfig
import time:       131 |        131 |       dpdata.pwmat.movement
import time:        86 |         86 |         dpdata.pymatgen
import time:       146 |        146 |           pymatgen
import time:        97 |         97 |             monty.fractions
import time:       256 |        256 |                         scipy._lib._testutils
import time:       214 |        470 |                       scipy._lib
import time:       186 |        656 |                     scipy._lib.deprecation
import time:       155 |        155 |                     scipy.__config__
import time:        88 |         88 |                     scipy.version
import time:        76 |         76 |                     scipy._distributor_init
import time:       370 |        370 |                     scipy._lib._pep440
import time:       375 |        375 |                       scipy._lib._ccallback_c
import time:       199 |        573 |                     scipy._lib._ccallback
import time:      2843 |       4757 |                   scipy
import time:      3630 |       3630 |                   scipy.constants.codata
import time:       200 |        200 |                   scipy.constants.constants
import time:       723 |       9309 |                 scipy.constants
import time:       595 |       9903 |               pymatgen.core.units
import time:       106 |        106 |                 pymatgen.util
import time:       632 |        632 |                 fractions
import time:       203 |        940 |               pymatgen.util.string
import time:     12333 |      23176 |             pymatgen.core.periodic_table
import time:       526 |      23798 |           pymatgen.core.composition
import time:       243 |        243 |                   multiprocessing.process
import time:       208 |        208 |                   multiprocessing.reduction
import time:       429 |        879 |                 multiprocessing.context
import time:       159 |       1037 |               multiprocessing
import time:       171 |       1208 |             monty.dev
import time:        69 |         69 |                 pymatgen.util.numpy
import time:       388 |        456 |               pymatgen.util.coord_cython
import time:       208 |        664 |             pymatgen.util.coord
import time:       110 |        110 |             pymatgen.util.num
import time:       189 |        189 |                 numpy.typing._nested_sequence
import time:        74 |         74 |                 numpy.typing._nbit
import time:       687 |        687 |                 numpy.typing._char_codes
import time:       217 |        217 |                 numpy.typing._scalars
import time:       100 |        100 |                 numpy.typing._shape
import time:       189 |        189 |                   numpy.typing._generic_alias
import time:      1111 |       1299 |                 numpy.typing._dtype_like
import time:      1218 |       1218 |                 numpy.typing._array_like
import time:       390 |        390 |                 numpy.typing._add_docstring
import time:       319 |       4489 |               numpy.typing
import time:       246 |       4734 |             pymatgen.util.typing
import time:       460 |       7175 |           pymatgen.core.lattice
import time:        84 |         84 |               pymatgen.electronic_structure
import time:       463 |        546 |             pymatgen.electronic_structure.core
import time:       308 |        854 |           pymatgen.core.operations
import time:       248 |        248 |           pymatgen.core.sites
import time:       167 |        167 |                   wcwidth.table_wide
import time:       157 |        157 |                   wcwidth.table_zero
import time:        70 |         70 |                   wcwidth.unicode_versions
import time:       165 |        557 |                 wcwidth.wcwidth
import time:       119 |        675 |               wcwidth
import time:       623 |        623 |                 html.entities
import time:       315 |        937 |               html
import time:      1428 |       3039 |             tabulate
import time:       300 |        300 |             pymatgen.core.bonds
import time:        97 |         97 |               pymatgen.symmetry
import time:       446 |        446 |                   _sqlite3
import time:       244 |        690 |                 sqlite3.dbapi2
import time:       102 |        791 |               sqlite3
import time:       130 |        130 |               monty.design_patterns
import time:     12118 |      12118 |               pymatgen.symmetry.groups
import time:       175 |        175 |               pymatgen.symmetry.settings
import time:       315 |      13622 |             pymatgen.symmetry.maggroups
import time:      3270 |      20231 |           pymatgen.core.structure
import time:       483 |      52932 |         pymatgen.core
import time:       149 |      53166 |       dpdata.pymatgen.molecule
import time:       285 |        285 |         lmp
import time:       295 |        579 |       dpdata.lammps.dump
import time:       113 |        113 |       dpdata.lammps.lmp
import time:       873 |        873 |       dpdata.driver
import time:       146 |        146 |               ase.data.vdw
import time:       285 |        430 |             ase.data
import time:       224 |        654 |           ase.atom
import time:       176 |        176 |             ase.units
import time:       497 |        497 |                   ase.formula
import time:       373 |        870 |                 ase.utils
import time:       179 |       1048 |               ase.utils.arraywrapper
import time:       738 |       1786 |             ase.cell
import time:       121 |        121 |             ase.stress
import time:       125 |        125 |               ase.geometry.cell
import time:       126 |        126 |                 ase.geometry.minkowski_reduction
import time:       133 |        259 |               ase.geometry.geometry
import time:        74 |         74 |               ase.geometry.distance
import time:       102 |        558 |             ase.geometry
import time:       199 |        199 |             ase.symbols
import time:       597 |       3436 |           ase.atoms
import time:       176 |        176 |           ase.parallel
import time:       159 |       4424 |         ase
import time:        71 |         71 |             ase.calculators
import time:       306 |        306 |               ase.outputs
import time:       151 |        151 |               ase.calculators.abc
import time:       496 |        952 |             ase.calculators.calculator
import time:       204 |       1226 |           ase.calculators.singlepoint
import time:       379 |        379 |                   scipy.linalg._fblas
import time:        72 |         72 |                   scipy.linalg._cblas
import time:        30 |         30 |                   scipy.linalg._fblas_64
import time:       208 |        689 |                 scipy.linalg.blas
import time:       608 |        608 |                   scipy.linalg._flapack
import time:        52 |         52 |                   scipy.linalg._clapack
import time:        30 |         30 |                   scipy.linalg._flapack_64
import time:       347 |        347 |                   scipy._lib._util
import time:       973 |       2007 |                 scipy.linalg.lapack
import time:       166 |       2860 |               scipy.linalg.misc
import time:       152 |        152 |                   scipy.linalg._flinalg
import time:       137 |        289 |                 scipy.linalg.flinalg
import time:       217 |        217 |                 scipy.linalg.decomp
import time:       107 |        107 |                 scipy.linalg.decomp_svd
import time:       197 |        197 |                 scipy.linalg._solve_toeplitz
import time:       285 |       1093 |               scipy.linalg.basic
import time:       100 |        100 |               scipy.linalg.decomp_lu
import time:        95 |         95 |               scipy.linalg._decomp_ldl
import time:        87 |         87 |               scipy.linalg.decomp_cholesky
import time:        98 |         98 |               scipy.linalg.decomp_qr
import time:        98 |         98 |               scipy.linalg._decomp_qz
import time:       198 |        198 |               scipy.linalg.decomp_schur
import time:        85 |         85 |               scipy.linalg._decomp_polar
import time:       149 |        149 |                 scipy.linalg.special_matrices
import time:        99 |         99 |                 scipy.linalg._expm_frechet
import time:       194 |        194 |                   scipy.linalg._matfuncs_sqrtm_triu
import time:       110 |        304 |                 scipy.linalg._matfuncs_sqrtm
import time:       223 |        773 |               scipy.linalg.matfuncs
import time:       145 |        145 |               scipy.linalg._solvers
import time:        69 |         69 |               scipy.linalg._procrustes
import time:       281 |        281 |                 scipy.linalg.cython_blas
import time:       906 |        906 |                 scipy.linalg.cython_lapack
import time:       219 |       1405 |               scipy.linalg._decomp_update
import time:       133 |        133 |                     scipy.sparse.sputils
import time:       378 |        510 |                   scipy.sparse.base
import time:       853 |        853 |                     scipy.sparse._sparsetools
import time:       198 |        198 |                       scipy.sparse.data
import time:       148 |        148 |                       scipy.sparse.dia
import time:       119 |        119 |                       scipy.sparse._index
import time:       454 |        917 |                     scipy.sparse.compressed
import time:       151 |       1920 |                   scipy.sparse.csr
import time:       118 |        118 |                   scipy.sparse.csc
import time:       477 |        477 |                     scipy.sparse._csparsetools
import time:       652 |       1129 |                   scipy.sparse.lil
import time:       212 |        212 |                   scipy.sparse.dok
import time:       164 |        164 |                   scipy.sparse.coo
import time:       245 |        245 |                   scipy.sparse.bsr
import time:       156 |        156 |                   scipy.sparse.construct
import time:        78 |         78 |                   scipy.sparse.extract
import time:        78 |         78 |                   scipy.sparse._matrix_io
import time:       117 |        117 |                     scipy.sparse.csgraph._laplacian
import time:       157 |        157 |                         scipy.sparse.csgraph._tools
import time:       108 |        265 |                       scipy.sparse.csgraph._validation
import time:       242 |        507 |                     scipy.sparse.csgraph._shortest_path
import time:       150 |        150 |                     scipy.sparse.csgraph._traversal
import time:       189 |        189 |                     scipy.sparse.csgraph._min_spanning_tree
import time:       261 |        261 |                     scipy.sparse.csgraph._flow
import time:       197 |        197 |                     scipy.sparse.csgraph._matching
import time:       188 |        188 |                     scipy.sparse.csgraph._reordering
import time:       143 |       1749 |                   scipy.sparse.csgraph
import time:       293 |       6645 |                 scipy.sparse
import time:       102 |       6746 |               scipy.linalg._sketches
import time:       126 |        126 |               scipy.linalg._decomp_cossin
import time:       246 |      14218 |             scipy.linalg
import time:       121 |        121 |             ase.utils.parsemath
import time:       818 |      15155 |           ase.constraints
import time:       208 |        208 |           ase.io.jsonio
import time:       186 |        186 |           ase.io.pickletrajectory
import time:       281 |      17055 |         ase.io.trajectory
import time:       275 |        275 |           ase.io.ulm
import time:       250 |        525 |         ase.io.bundletrajectory
import time:       246 |        246 |         ase.io.netcdftrajectory
import time:       673 |        673 |         ase.io.formats
import time:       132 |      23052 |       ase.io
import time:        79 |         79 |         dpdata.cp2k
import time:       197 |        197 |         dpdata.unit
import time:        83 |         83 |         dpdata.cp2k.cell
import time:       401 |        759 |       dpdata.cp2k.output
import time:        72 |         72 |         dpdata.gaussian
import time:       176 |        176 |             swig_runtime_data4
import time:      8634 |       8810 |           openbabel.openbabel
import time:       196 |       9006 |         openbabel
import time:       233 |       9309 |       dpdata.gaussian.gjf
import time:       192 |        192 |       dpdata.gaussian.log
import time:      1198 |       1198 |         h5py._errors
import time:       569 |        569 |             h5py.defs
import time:       209 |        209 |             h5py._objects
import time:       116 |        116 |             h5py.h5py_warnings
import time:       225 |       1118 |           h5py.h5
import time:       263 |       1381 |         h5py.version
import time:       167 |        167 |           h5py.h5r
import time:       126 |        126 |                 h5py.utils
import time:       265 |        391 |               h5py.h5s
import time:       121 |        121 |               h5py.h5ac
import time:       623 |       1134 |             h5py.h5p
import time:       899 |       2033 |           h5py.h5t
import time:       275 |       2474 |         h5py._conv
import time:       186 |        186 |         h5py.h5z
import time:       132 |        132 |           h5py._proxy
import time:       259 |        391 |         h5py.h5a
import time:       370 |        370 |         h5py.h5d
import time:       190 |        190 |         h5py.h5ds
import time:       312 |        312 |           h5py.h5g
import time:       163 |        163 |           h5py.h5i
import time:       298 |        772 |         h5py.h5f
import time:       218 |        218 |         h5py.h5fd
import time:       131 |        131 |         h5py.h5pl
import time:        98 |         98 |         h5py._hl
import time:        82 |         82 |           h5py._hl.compat
import time:       284 |        366 |         h5py._hl.filters
import time:       475 |        475 |         h5py._hl.base
import time:       252 |        252 |             h5py.h5o
import time:       219 |        219 |             h5py.h5l
import time:       160 |        160 |                 backports_abc
import time:       388 |        547 |               h5py._selector
import time:       201 |        201 |               h5py._hl.selections
import time:        99 |         99 |               h5py._hl.selections2
import time:       100 |        100 |               h5py._hl.datatype
import time:       235 |        235 |               h5py._hl.vds
import time:       430 |       1610 |             h5py._hl.dataset
import time:       410 |       2489 |           h5py._hl.group
import time:       278 |       2767 |         h5py._hl.files
import time:       176 |        176 |         h5py._hl.attrs
import time:       429 |      11614 |       h5py
import time:       101 |        101 |         dpdata.deepmd
import time:        84 |         84 |         dpdata.deepmd.raw
import time:       175 |        359 |       dpdata.deepmd.comp
import time:       553 |        553 |             wcmatch.__meta__
import time:       113 |        666 |           wcmatch
import time:       380 |        380 |             bracex.__meta__
import time:       700 |       1079 |           bracex
import time:       791 |        791 |             wcmatch.util
import time:       109 |        109 |             wcmatch.posix
import time:       938 |        938 |             wcmatch._wcmatch
import time:      5316 |       7153 |           wcmatch._wcparse
import time:      1273 |      10169 |         wcmatch.glob
import time:       151 |      10320 |       dpdata.deepmd.hdf5
import time:       242 |        242 |       dpdata.deepmd.mixed
import time:       102 |        102 |         dpdata.fhi_aims
import time:       183 |        284 |       dpdata.fhi_aims.output
import time:      2559 |       2559 |           rdkit.rdBase
import time:       228 |       2787 |         rdkit
import time:        98 |         98 |           rdkit.RDPaths
import time:       160 |        160 |           pyPgSQL
import time:       194 |        451 |         rdkit.RDConfig
import time:      4763 |       4763 |           rdkit.DataStructs.cDataStructs
import time:       160 |       4923 |         rdkit.DataStructs
import time:      1427 |       1427 |           rdkit.Geometry.rdGeometry
import time:       159 |       1585 |         rdkit.Geometry
import time:      8377 |       8377 |         rdkit.Chem.rdchem
import time:      6005 |       6005 |         rdkit.Chem.rdmolfiles
import time:      6171 |       6171 |         rdkit.Chem.rdmolops
import time:       573 |        573 |         rdkit.Chem.rdCIPLabeler
import time:      1347 |       1347 |           rdkit.Chem.rdinchi
import time:       193 |        193 |           rdkit.RDLogger
import time:       277 |       1815 |         rdkit.Chem.inchi
import time:       764 |        764 |         rdkit.Chem.rdMolInterchange
import time:       703 |        703 |         rdkit.Chem.rdCoordGen
import time:       396 |      34545 |       rdkit.Chem
import time:       122 |        122 |         dpdata.rdkit
import time:       187 |        309 |       dpdata.rdkit.utils
import time:        79 |         79 |         dpdata.amber
import time:       106 |        106 |                 scipy._lib.doccer
import time:        82 |         82 |                 scipy.io.matlab.byteordercodes
import time:       268 |        455 |               scipy.io.matlab.miobase
import time:       164 |        164 |                 scipy.io.matlab.mio_utils
import time:       303 |        467 |               scipy.io.matlab.mio4
import time:       193 |        193 |                   scipy.io.matlab.streams
import time:       306 |        306 |                   scipy.io.matlab.mio5_params
import time:       314 |        811 |                 scipy.io.matlab.mio5_utils
import time:       510 |       1321 |               scipy.io.matlab.mio5
import time:       324 |       2565 |             scipy.io.matlab.mio
import time:       129 |       2694 |           scipy.io.matlab
import time:       287 |        287 |           scipy.io.netcdf
import time:       159 |        159 |           scipy.io._fortran
import time:       283 |        283 |           scipy.io.mmio
import time:       234 |        234 |           scipy.io.idl
import time:       163 |        163 |               scipy.io.harwell_boeing._fortran_format_parser
import time:       229 |        392 |             scipy.io.harwell_boeing.hb
import time:        96 |        488 |           scipy.io.harwell_boeing
import time:       146 |       4288 |         scipy.io
import time:       107 |        107 |             parmed._version
import time:       403 |        403 |             parmed.exceptions
import time:       172 |        172 |             parmed.periodic_table
import time:       263 |        263 |             parmed.residue
import time:       130 |        130 |                 openmm
import time:        13 |        143 |               openmm.unit
import time:       149 |        149 |                 parmed.unit.mymatrix
import time:       147 |        147 |                 parmed.unit.baseunit
import time:        85 |         85 |                   parmed.unit.basedimension
import time:        86 |        171 |                 parmed.unit.standard_dimensions
import time:       226 |        690 |               parmed.unit.unit
import time:       171 |        171 |               parmed.unit.quantity
import time:        81 |         81 |                   parmed.unit.unit_operators
import time:       119 |        119 |                   parmed.unit.prefix
import time:     29379 |      29578 |                 parmed.unit.unit_definitions
import time:       297 |      29874 |               parmed.unit.unit_math
import time:       647 |        647 |               parmed.unit.constants
import time:      1005 |      32528 |             parmed.unit
import time:       139 |        139 |               parmed.utils.pairlist
import time:       449 |        449 |                 parmed.constants
import time:       135 |        135 |                       openmm
import time:        72 |        207 |                     openmm.vec3
import time:       208 |        414 |                   parmed.vec3
import time:       158 |        572 |                 parmed.geometry
import time:      1831 |       2850 |               parmed.topologyobjects
import time:       235 |       3223 |             parmed.utils
import time:       127 |        127 |                 openmm
import time:       193 |        319 |               parmed.utils.decorators
import time:       163 |        163 |                 parmed.rdkit.rdkit
import time:        95 |        258 |               parmed.rdkit
import time:       104 |        104 |               openmm
import time:       871 |       1550 |             parmed.structure
import time:       144 |        144 |                           urllib.response
import time:       205 |        348 |                         urllib.error
import time:       720 |        720 |                             http
import time:      1098 |       1098 |                               _ssl
import time:      3540 |       4637 |                             ssl
import time:       853 |       6209 |                           http.client
import time:      1170 |       7379 |                         urllib.request
import time:       161 |       7887 |                       parmed.utils.io
import time:       142 |       8029 |                     parmed.formats.registry
import time:       357 |        357 |                           parmed.modeller.residue
import time:      2703 |       2703 |                           parmed.amber.offlib
import time:     14092 |      14092 |                           parmed.modeller.standardtemplates
import time:       171 |      17321 |                         parmed.modeller
import time:        25 |      17346 |                       parmed.modeller.residue
import time:       366 |      17711 |                     parmed.formats.mol2
import time:       427 |        427 |                       ftplib
import time:       320 |        320 |                           parmed.formats.pdbx.PdbxContainers
import time:       315 |        635 |                         parmed.formats.pdbx.PdbxReader
import time:       144 |        144 |                         parmed.formats.pdbx.PdbxWriter
import time:       155 |        933 |                       parmed.formats.pdbx
import time:       102 |        102 |                       parmed.symmetry
import time:      1005 |       2465 |                     parmed.formats.pdb
import time:       220 |        220 |                     parmed.formats.pqr
import time:       586 |        586 |                           parmed.charmm.psf
import time:       175 |        175 |                             parmed.parameters
import time:       141 |        141 |                             parmed.charmm._charmmfile
import time:       496 |        812 |                           parmed.charmm.parameters
import time:       211 |        211 |                           parmed.charmm.charmmcrds
import time:       132 |       1740 |                         parmed.charmm
import time:        19 |       1759 |                       parmed.charmm.psf
import time:       190 |       1948 |                     parmed.formats.psf
import time:       123 |        123 |                     parmed.formats.sdf
import time:       140 |      30632 |                   parmed.formats
import time:        17 |      30648 |                 parmed.formats.registry
import time:       195 |        195 |                         cmd
import time:       285 |        285 |                         bdb
import time:       149 |        149 |                           codeop
import time:       174 |        322 |                         code
import time:       613 |       1413 |                       pdb
import time:       105 |        105 |                         parmed.utils.fortranformat._exceptions
import time:       457 |        561 |                       parmed.utils.fortranformat._edit_descriptors
import time:       122 |        122 |                       parmed.utils.fortranformat._misc
import time:       131 |        131 |                       parmed.utils.fortranformat.config
import time:       191 |       2416 |                     parmed.utils.fortranformat._input
import time:       153 |        153 |                       parmed.utils.fortranformat._lexer
import time:       171 |        324 |                     parmed.utils.fortranformat._parser
import time:       169 |       2908 |                   parmed.utils.fortranformat.FortranRecordReader
import time:       177 |        177 |                     parmed.utils.fortranformat._output
import time:       128 |        305 |                   parmed.utils.fortranformat.FortranRecordWriter
import time:       114 |       3326 |                 parmed.utils.fortranformat
import time:       792 |      34765 |               parmed.amber.amberformat
import time:       434 |        434 |               parmed.amber.asciicrd
import time:       277 |        277 |               parmed.amber.mask
import time:       254 |        254 |                     backports_abc
import time:       852 |        852 |                     netCDF4.utils
import time:       109 |        109 |                     netCDF4.sys
import time:        42 |         42 |                     netCDF4.posixpath
import time:        38 |         38 |                     netCDF4.cftime
import time:      2545 |       2545 |                       cftime._cftime
import time:       351 |       2895 |                     cftime
import time:        91 |         91 |                     netCDF4.numpy
import time:        50 |         50 |                     netCDF4.weakref
import time:        48 |         48 |                     netCDF4.warnings
import time:        47 |         47 |                     netCDF4.subprocess
import time:        45 |         45 |                     netCDF4.pathlib
import time:        44 |         44 |                     netCDF4.glob
import time:        44 |         44 |                     netCDF4.numpy
import time:      5043 |       9596 |                   netCDF4._netCDF4
import time:       266 |       9861 |                 netCDF4
import time:       501 |        501 |                 parmed.utils.netcdf
import time:       338 |      10700 |               parmed.amber.netcdffiles
import time:      3139 |       3139 |               parmed.amber.parameters
import time:       255 |        255 |                   openmm
import time:       631 |        885 |                 parmed.amber._amberparm
import time:       246 |        246 |                 parmed.amber._chamberparm
import time:       371 |        371 |                 parmed.amber._tinkerparm
import time:       206 |       1708 |               parmed.amber.readparm
import time:       743 |        743 |               parmed.amber.titratable_residues
import time:       224 |      51986 |             parmed.amber
import time:       754 |        754 |                   parmed.gromacs._cpp
import time:       187 |        941 |                 parmed.gromacs._gromacsfile
import time:       959 |       1900 |               parmed.gromacs.gromacstop
import time:       242 |        242 |               parmed.gromacs.gromacsgro
import time:     78553 |      80694 |             parmed.gromacs
import time:       212 |        212 |               parmed.dlpoly.dlpolyfield
import time:       130 |        130 |               parmed.dlpoly.dlpolyconfig
import time:       112 |        452 |             parmed.dlpoly
import time:       180 |        180 |               parmed.namd.namdbinfiles
import time:        95 |        274 |             parmed.namd
import time:       579 |        579 |               parmed.openmm.reporters
import time:       124 |        124 |                 lxml
import time:       169 |        169 |                   backports_abc
import time:       131 |        131 |                     backports_abc
import time:       638 |        769 |                   lxml._elementpath
import time:       117 |        117 |                   rnc2rng
import time:      3598 |       4651 |                 lxml.etree
import time:       409 |       5184 |               parmed.openmm.parameters
import time:       203 |        203 |               parmed.openmm.topsystem
import time:       111 |        111 |               parmed.openmm.utils
import time:       192 |        192 |               parmed.openmm.xmlfile
import time:       120 |       6386 |             parmed.openmm
import time:       105 |        105 |                 pyrosetta
import time:       135 |        239 |               parmed.rosetta.pose
import time:        86 |        325 |             parmed.rosetta
import time:       180 |        180 |               parmed.tinker.tinkerfiles
import time:        80 |        259 |             parmed.tinker
import time:       195 |        195 |                   sierra
import time:        70 |        264 |                 parmed.entos.imports
import time:       213 |        477 |               parmed.entos.converters
import time:        84 |        560 |             parmed.entos
import time:       451 |        451 |                   parmed.tools.exceptions
import time:       240 |        691 |                 parmed.tools.argumentlist
import time:       105 |        105 |                 parmed.tools.parmlist
import time:      1289 |       2084 |               parmed.tools.actions
import time:       120 |       2204 |             parmed.tools
import time:       771 |     182151 |           parmed
import time:        99 |     182249 |         dpdata.amber.mask
import time:       172 |     186787 |       dpdata.amber.md
import time:       160 |        160 |       dpdata.amber.sqm
import time:        95 |         95 |         dpdata.psi4
import time:       186 |        281 |       dpdata.psi4.output
import time:        92 |         92 |         dpdata.qe
import time:       167 |        258 |       dpdata.qe.scf
import time:       173 |        173 |       dpdata.qe.traj
import time:        84 |         84 |         dpdata.gromacs
import time:       159 |        243 |       dpdata.gromacs.gro
import time:       140 |        140 |       dpdata.vasp.outcar
import time:       101 |        101 |       dpdata.vasp.poscar
import time:       112 |        112 |             xml
import time:       756 |        867 |           xml.etree
import time:       434 |        434 |           xml.etree.ElementPath
import time:       343 |        343 |             pyexpat
import time:       499 |        842 |           _elementtree
import time:       586 |       2728 |         xml.etree.ElementTree
import time:       111 |       2838 |       dpdata.vasp.xml
import time:       131 |        131 |       dpdata.utils
import time:        81 |         81 |         dpdata.abacus
import time:       150 |        150 |         dpdata.abacus.scf
import time:       164 |        394 |       dpdata.abacus.md
import time:       102 |        102 |       dpdata.abacus.relax
import time:       275 |        275 |       encodings.cp437
import time:       314 |        314 |       dpdata.data_type
import time:     18046 |     358465 |     dpdata.plugins
import time:      1260 |     651936 |   dpdata.system
import time:       113 |        113 |   dpdata._version
import time:       346 |        346 |     dpdata.rdkit.sanitize
import time:       200 |        546 |   dpdata.bond_order_system
import time:       264 |     653120 | dpdata

[njzjz]

@link89 it will be helpful if you show the output of python -X importtime -c 'import dpdata' to let us know which module takes the longest time.

[link89]

log.txt
Here is the log.

[njzjz]