njzjz
commented
11 months ago
```
import time: self [us] | cumulative | imported package
import time: 151 | 151 | _io
import time: 51 | 51 | marshal
import time: 231 | 231 | posix
import time: 371 | 802 | _frozen_importlib_external
import time: 56 | 56 | time
import time: 171 | 227 | zipimport
import time: 41 | 41 | _codecs
import time: 328 | 369 | codecs
import time: 249 | 249 | encodings.aliases
import time: 360 | 977 | encodings
import time: 123 | 123 | encodings.utf_8
import time: 115 | 115 | _signal
import time: 145 | 145 | encodings.latin_1
import time: 28 | 28 | _abc
import time: 150 | 177 | abc
import time: 156 | 332 | io
import time: 93 | 93 | _stat
import time: 166 | 258 | stat
import time: 772 | 772 | _collections_abc
import time: 94 | 94 | genericpath
import time: 149 | 242 | posixpath
import time: 362 | 1633 | os
import time: 111 | 111 | _sitebuiltins
import time: 49 | 49 | _locale
import time: 89 | 137 | _bootlocale
import time: 249 | 249 | types
import time: 182 | 182 | warnings
import time: 104 | 533 | importlib
import time: 121 | 654 | importlib.machinery
import time: 156 | 156 | _heapq
import time: 161 | 316 | heapq
import time: 634 | 634 | itertools
import time: 127 | 127 | keyword
import time: 62 | 62 | _operator
import time: 268 | 330 | operator
import time: 147 | 147 | reprlib
import time: 61 | 61 | _collections
import time: 887 | 2500 | collections
import time: 187 | 187 | collections.abc
import time: 47 | 47 | _functools
import time: 460 | 507 | functools
import time: 423 | 929 | contextlib
import time: 729 | 729 | enum
import time: 68 | 68 | _sre
import time: 316 | 316 | sre_constants
import time: 312 | 627 | sre_parse
import time: 292 | 987 | sre_compile
import time: 146 | 146 | copyreg
import time: 489 | 2349 | re
import time: 1733 | 7696 | typing
import time: 430 | 8126 | importlib.abc
import time: 175 | 8300 | importlib.util
import time: 146 | 146 | fnmatch
import time: 56 | 56 | nt
import time: 61 | 61 | nt
import time: 45 | 45 | nt
import time: 39 | 39 | nt
import time: 191 | 391 | ntpath
import time: 56 | 56 | errno
import time: 100 | 100 | urllib
import time: 1002 | 1101 | urllib.parse
import time: 785 | 2478 | pathlib
import time: 617 | 12048 | __editable___deepmd_pytorch_0_1_3_dev32_g622a4f3_finder
import time: 152 | 152 | __editable___deepmodeling_sphinx_0_1_4_dev1_gcfc0544_d20221105_finder
import time: 137 | 137 | __editable___dpgen_0_11_2_dev40_g84f64dd_d20230618_finder
import time: 129 | 129 | __editable___dpgen2_0_0_7_dev10_gb3b3bb1_finder
import time: 203 | 203 | __editable___mddatasetbuilder_1_3_5_dev7_gd71b9da_d20221022_finder
import time: 129 | 129 | __editable___qiuwenbot_0_1_dev42_gd6298d6_d20230703_finder
import time: 186 | 186 | _distutils_hack
import time: 323 | 323 | sitecustomize
import time: 90 | 90 | usercustomize
import time: 3403 | 18674 | site
import time: 124 | 124 | dpdata.lammps
import time: 73 | 73 | dpdata.md
import time: 68 | 68 | dpdata.vasp
import time: 334 | 334 | glob
import time: 182 | 182 | _weakrefset
import time: 347 | 529 | weakref
import time: 100 | 100 | org
import time: 11 | 110 | org.python
import time: 12 | 121 | org.python.core
import time: 152 | 801 | copy
import time: 305 | 305 | numpy._globals
import time: 95 | 95 | numpy.__config__
import time: 66 | 66 | numpy._distributor_init
import time: 96 | 96 | __future__
import time: 146 | 146 | _json
import time: 292 | 437 | json.scanner
import time: 300 | 737 | json.decoder
import time: 492 | 492 | json.encoder
import time: 125 | 1352 | json
import time: 63 | 1415 | numpy._version
import time: 88 | 1597 | numpy.version
import time: 264 | 264 | math
import time: 267 | 267 | _datetime
import time: 1099 | 1629 | datetime
import time: 11504 | 13133 | numpy.core._multiarray_umath
import time: 322 | 322 | numpy.compat._inspect
import time: 172 | 172 | pickle5
import time: 215 | 215 | _struct
import time: 137 | 351 | struct
import time: 265 | 265 | _compat_pickle
import time: 246 | 246 | _pickle
import time: 191 | 191 | org
import time: 75 | 265 | org.python
import time: 16 | 280 | org.python.core
import time: 1050 | 2191 | pickle
import time: 180 | 2541 | numpy.compat.py3k
import time: 2694 | 5556 | numpy.compat
import time: 24 | 5580 | numpy.compat._inspect
import time: 262 | 18973 | numpy.core.overrides
import time: 508 | 19481 | numpy.core.multiarray
import time: 210 | 210 | numpy.core.umath
import time: 349 | 349 | numbers
import time: 145 | 145 | numpy.core._string_helpers
import time: 150 | 150 | numpy.core._dtype
import time: 367 | 517 | numpy.core._type_aliases
import time: 453 | 1462 | numpy.core.numerictypes
import time: 382 | 382 | numpy.core._exceptions
import time: 230 | 611 | numpy.core._methods
import time: 945 | 1556 | numpy.core.fromnumeric
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
import time: 984 | 3832 | numpy.core.numeric
import time: 1043 | 1043 | numpy.core.defchararray
import time: 323 | 323 | numpy.core.records
import time: 175 | 175 | numpy.core.memmap
import time: 220 | 220 | numpy.core.function_base
import time: 150 | 150 | numpy.core._machar
import time: 286 | 286 | numpy.core.getlimits
import time: 867 | 867 | numpy.core.einsumfunc
import time: 281 | 281 | numpy.core._multiarray_tests
import time: 1536 | 1816 | numpy.core._add_newdocs
import time: 2154 | 2154 | signal
import time: 584 | 584 | threading
import time: 57 | 57 | pwd
import time: 182 | 182 | grp
import time: 161 | 161 | msvcrt
import time: 289 | 289 | _posixsubprocess
import time: 301 | 301 | select
import time: 705 | 705 | selectors
import time: 572 | 5001 | subprocess
import time: 2353 | 7354 | platform
import time: 551 | 7905 | numpy.core._add_newdocs_scalars
import time: 144 | 144 | numpy.core._dtype_ctypes
import time: 1006 | 1006 | _ast
import time: 1155 | 2161 | ast
import time: 530 | 530 | _ctypes
import time: 249 | 249 | ctypes._endian
import time: 837 | 1615 | ctypes
import time: 824 | 4599 | numpy.core._internal
import time: 167 | 167 | numpy._pytesttester
import time: 508 | 44777 | numpy.core
import time: 356 | 356 | numpy.lib.mixins
import time: 167 | 167 | numpy.lib.ufunclike
import time: 387 | 553 | numpy.lib.type_check
import time: 347 | 900 | numpy.lib.scimath
import time: 220 | 220 | numpy.lib.stride_tricks
import time: 339 | 559 | numpy.lib.twodim_base
import time: 432 | 432 | numpy.linalg._umath_linalg
import time: 733 | 1723 | numpy.linalg.linalg
import time: 129 | 1851 | numpy.linalg
import time: 290 | 2141 | numpy.matrixlib.defmatrix
import time: 119 | 2259 | numpy.matrixlib
import time: 289 | 289 | numpy.lib.histograms
import time: 1116 | 1404 | numpy.lib.function_base
import time: 424 | 4086 | numpy.lib.index_tricks
import time: 476 | 476 | numpy.lib.nanfunctions
import time: 523 | 523 | numpy.lib.shape_base
import time: 708 | 708 | numpy.lib.polynomial
import time: 2318 | 2318 | textwrap
import time: 658 | 2975 | numpy.lib.utils
import time: 298 | 298 | numpy.lib.arraysetops
import time: 1018 | 1018 | numpy.lib.format
import time: 250 | 250 | numpy.lib._datasource
import time: 322 | 322 | numpy.lib._iotools
import time: 655 | 2243 | numpy.lib.npyio
import time: 167 | 167 | numpy.lib.arrayterator
import time: 209 | 209 | numpy.lib.arraypad
import time: 148 | 148 | numpy.lib._version
import time: 400 | 13483 | numpy.lib
import time: 168 | 168 | numpy.fft._pocketfft_internal
import time: 547 | 714 | numpy.fft._pocketfft
import time: 161 | 161 | numpy.fft.helper
import time: 202 | 1076 | numpy.fft
import time: 203 | 203 | numpy.polynomial.polyutils
import time: 366 | 366 | numpy.polynomial._polybase
import time: 350 | 918 | numpy.polynomial.polynomial
import time: 318 | 318 | numpy.polynomial.chebyshev
import time: 266 | 266 | numpy.polynomial.legendre
import time: 278 | 278 | numpy.polynomial.hermite
import time: 401 | 401 | numpy.polynomial.hermite_e
import time: 288 | 288 | numpy.polynomial.laguerre
import time: 185 | 2652 | numpy.polynomial
import time: 194 | 194 | backports_abc
import time: 676 | 869 | numpy.random._common
import time: 202 | 202 | binascii
import time: 312 | 514 | base64
import time: 611 | 611 | _hashlib
import time: 521 | 521 | _blake2
import time: 321 | 842 | hashlib
import time: 252 | 1703 | hmac
import time: 142 | 142 | _bisect
import time: 130 | 272 | bisect
import time: 137 | 137 | _random
import time: 129 | 129 | _sha512
import time: 399 | 935 | random
import time: 164 | 3314 | secrets
import time: 607 | 4790 | numpy.random.bit_generator
import time: 252 | 252 | numpy.random._bounded_integers
import time: 200 | 200 | numpy.random._mt19937
import time: 971 | 6211 | numpy.random.mtrand
import time: 226 | 226 | numpy.random._philox
import time: 290 | 290 | numpy.random._pcg64
import time: 396 | 396 | numpy.random._sfc64
import time: 565 | 565 | numpy.random._generator
import time: 219 | 7903 | numpy.random._pickle
import time: 213 | 8116 | numpy.random
import time: 609 | 609 | numpy.ctypeslib
import time: 156 | 156 | _opcode
import time: 296 | 452 | opcode
import time: 478 | 929 | dis
import time: 265 | 265 | token
import time: 960 | 1224 | tokenize
import time: 156 | 1380 | linecache
import time: 1683 | 3991 | inspect
import time: 2972 | 6962 | numpy.ma.core
import time: 1148 | 1148 | numpy.ma.extras
import time: 250 | 8359 | numpy.ma
import time: 2249 | 81783 | numpy
import time: 179 | 179 | monty
import time: 164 | 164 | _uuid
import time: 410 | 574 | uuid
import time: 265 | 265 | pytz.exceptions
import time: 292 | 292 | pytz.lazy
import time: 242 | 242 | pytz.tzinfo
import time: 131 | 131 | pytz.tzfile
import time: 1502 | 2429 | pytz
import time: 137 | 137 | dateutil._version
import time: 183 | 320 | dateutil
import time: 194 | 194 | mmap
import time: 2604 | 2797 | pandas._typing
import time: 778 | 778 | pandas._libs.tslibs.dtypes
import time: 147 | 147 | pandas._libs.tslibs.base
import time: 167 | 167 | pandas._libs.tslibs.np_datetime
import time: 389 | 555 | pandas._libs.tslibs.nattype
import time: 1048 | 1048 | six
import time: 71 | 71 | six.moves
import time: 230 | 230 | dateutil.tz._common
import time: 171 | 171 | dateutil.tz._factories
import time: 41 | 41 | six.moves.winreg
import time: 189 | 230 | dateutil.tz.win
import time: 832 | 2580 | dateutil.tz.tz
import time: 170 | 2749 | dateutil.tz
import time: 404 | 3153 | pandas._libs.tslibs.timezones
import time: 184 | 184 | pandas._libs.tslibs.ccalendar
import time: 343 | 526 | pandas._libs.tslibs.tzconversion
import time: 916 | 916 | locale
import time: 576 | 576 | pandas._config.config
import time: 275 | 275 | pandas._config.dates
import time: 148 | 148 | pandas._config.display
import time: 180 | 1177 | pandas._config
import time: 147 | 1324 | pandas._config.localization
import time: 177 | 177 | backports_abc
import time: 541 | 541 | calendar
import time: 1177 | 1894 | pandas._libs.tslibs.strptime
import time: 399 | 4531 | pandas._libs.tslibs.fields
import time: 778 | 5308 | pandas._libs.tslibs.timedeltas
import time: 165 | 165 | backports_abc
import time: 888 | 1053 | pandas._libs.tslibs.timestamps
import time: 142 | 142 | backports_abc
import time: 117 | 117 | dateutil.easter
import time: 116 | 116 | dateutil._common
import time: 208 | 323 | dateutil.relativedelta
import time: 170 | 170 | pandas._libs.properties
import time: 1562 | 8672 | pandas._libs.tslibs.offsets
import time: 146 | 146 | backports_abc
import time: 45 | 45 | _string
import time: 761 | 805 | string
import time: 740 | 740 | _decimal
import time: 150 | 889 | decimal
import time: 1179 | 2872 | dateutil.parser._parser
import time: 272 | 272 | dateutil.parser.isoparser
import time: 201 | 3344 | dateutil.parser
import time: 549 | 12710 | pandas._libs.tslibs.parsing
import time: 385 | 17473 | pandas._libs.tslibs.conversion
import time: 373 | 373 | pandas._libs.tslibs.period
import time: 242 | 242 | pandas._libs.tslibs.vectorized
import time: 228 | 19092 | pandas._libs.tslibs
import time: 23 | 19114 | pandas._libs.tslibs.nattype
import time: 131 | 131 | pandas._libs.ops_dispatch
import time: 375 | 19619 | pandas._libs.missing
import time: 601 | 20220 | pandas._libs.hashtable
import time: 445 | 445 | pandas._libs.algos
import time: 839 | 21503 | pandas._libs.interval
import time: 112 | 21615 | pandas._libs
import time: 19 | 21633 | pandas._libs.properties
import time: 248 | 21881 | pandas.util._decorators
import time: 97 | 97 | pandas.core
import time: 131 | 228 | pandas.core.util
import time: 199 | 199 | pandas._libs.tslib
import time: 571 | 770 | pandas._libs.lib
import time: 174 | 174 | pandas._libs.hashing
import time: 91 | 91 | pandas.core.dtypes
import time: 260 | 260 | pandas.errors
import time: 287 | 287 | pandas.core.dtypes.generic
import time: 154 | 700 | pandas.core.dtypes.base
import time: 182 | 182 | pandas.core.dtypes.inference
import time: 766 | 948 | pandas.core.dtypes.dtypes
import time: 283 | 2021 | pandas.core.dtypes.common
import time: 180 | 3372 | pandas.core.util.hashing
import time: 131 | 25383 | pandas.util
import time: 1894 | 27277 | pandas.util.version
import time: 324 | 27601 | pandas.compat.numpy
import time: 126 | 126 | pyarrow
import time: 117 | 242 | pandas.compat.pyarrow
import time: 218 | 30857 | pandas.compat
import time: 566 | 566 | pandas.core.config_init
import time: 150 | 150 | pandas.core.dtypes.missing
import time: 92 | 92 | pandas.util._exceptions
import time: 106 | 106 | pandas.util._validators
import time: 328 | 525 | pandas.core.dtypes.cast
import time: 82 | 82 | pandas.core.array_algos
import time: 265 | 265 | pandas.core.common
import time: 151 | 415 | pandas.core.construction
import time: 213 | 710 | pandas.core.array_algos.take
import time: 121 | 121 | pandas.core.indexers
import time: 540 | 1895 | pandas.core.algorithms
import time: 184 | 184 | pandas.compat.numpy.function
import time: 97 | 97 | pandas.compat._optional
import time: 266 | 362 | pandas.core.missing
import time: 71 | 71 | pandas.core.roperator
import time: 215 | 215 | pandas._libs.ops
import time: 83 | 83 | pandas.core.computation
import time: 149 | 149 | numexpr.__config__
import time: 1648 | 1648 | numexpr.interpreter
import time: 70 | 70 | distutils.debug
import time: 221 | 221 | distutils.errors
import time: 249 | 249 | traceback
import time: 38 | 38 | atexit
import time: 1412 | 1699 | logging
import time: 137 | 137 | email
import time: 1167 | 1167 | gettext
import time: 121 | 1288 | getopt
import time: 359 | 1646 | distutils.fancy_getopt
import time: 247 | 247 | sysconfig
import time: 86 | 86 | distutils.dep_util
import time: 61 | 61 | distutils._log
import time: 82 | 143 | distutils.spawn
import time: 179 | 653 | distutils.util
import time: 494 | 4627 | distutils.dist
import time: 119 | 119 | distutils.dir_util
import time: 108 | 108 | distutils.file_util
import time: 199 | 199 | zlib
import time: 213 | 213 | _compression
import time: 155 | 155 | _bz2
import time: 190 | 556 | bz2
import time: 272 | 272 | _lzma
import time: 179 | 451 | lzma
import time: 433 | 1638 | shutil
import time: 595 | 2233 | zipfile
import time: 127 | 2360 | distutils.archive_util
import time: 167 | 2752 | distutils.cmd
import time: 1394 | 1394 | configparser
import time: 129 | 1523 | distutils.config
import time: 121 | 121 | distutils.extension
import time: 599 | 9910 | _distutils_hack.override
import time: 132 | 132 | setuptools._deprecation_warning
import time: 115 | 115 | setuptools.extern
import time: 68 | 68 | setuptools._vendor
import time: 182 | 182 | _csv
import time: 241 | 422 | csv
import time: 176 | 176 | setuptools._vendor.zipp
import time: 118 | 118 | uu
import time: 128 | 128 | quopri
import time: 296 | 296 | _socket
import time: 167 | 167 | array
import time: 1323 | 1786 | socket
import time: 200 | 200 | email._parseaddr
import time: 82 | 82 | email.base64mime
import time: 155 | 155 | email.quoprimime
import time: 305 | 305 | email.errors
import time: 77 | 77 | email.encoders
import time: 155 | 772 | email.charset
import time: 363 | 3119 | email.utils
import time: 546 | 546 | email.header
import time: 200 | 746 | email._policybase
import time: 199 | 199 | email._encoded_words
import time: 87 | 87 | email.iterators
import time: 432 | 4827 | email.message
import time: 69 | 69 | setuptools._vendor.importlib_metadata._functools
import time: 105 | 174 | setuptools._vendor.importlib_metadata._text
import time: 108 | 108 | setuptools._vendor.importlib_metadata._compat
import time: 200 | 5308 | setuptools._vendor.importlib_metadata._adapters
import time: 280 | 280 | setuptools._vendor.importlib_metadata._meta
import time: 162 | 162 | setuptools._vendor.importlib_metadata._py39compat
import time: 311 | 311 | setuptools._vendor.importlib_metadata._collections
import time: 95 | 95 | setuptools._vendor.importlib_metadata._itertools
import time: 1126 | 7943 | setuptools._vendor.importlib_metadata
import time: 102 | 8045 | setuptools.extern.importlib_metadata
import time: 300 | 300 | zipp
import time: 72 | 72 | importlib_metadata._functools
import time: 116 | 188 | importlib_metadata._text
import time: 206 | 393 | importlib_metadata._adapters
import time: 82 | 82 | importlib_metadata._compat
import time: 162 | 244 | importlib_metadata._meta
import time: 165 | 165 | importlib_metadata._collections
import time: 72 | 72 | importlib_metadata._itertools
import time: 966 | 2138 | importlib_metadata
import time: 238 | 238 | tempfile
import time: 110 | 348 | importlib._common
import time: 201 | 548 | importlib.resources
import time: 111 | 10954 | setuptools._importlib
import time: 452 | 452 | email.feedparser
import time: 148 | 599 | email.parser
import time: 4982 | 16535 | setuptools.version
import time: 137 | 137 | distutils.filelist
import time: 102 | 238 | setuptools.monkey
import time: 135 | 372 | setuptools.extension
import time: 107 | 107 | distutils.log
import time: 138 | 138 | distutils.command
import time: 74 | 74 | setuptools._vendor.packaging
import time: 63 | 136 | setuptools.extern.packaging
import time: 142 | 142 | setuptools._vendor.ordered_set
import time: 46 | 187 | setuptools.extern.ordered_set
import time: 165 | 165 | _queue
import time: 257 | 421 | queue
import time: 152 | 152 | setuptools._vendor.more_itertools.recipes
import time: 605 | 1177 | setuptools._vendor.more_itertools.more
import time: 97 | 1273 | setuptools._vendor.more_itertools
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
```
link89
I find that it would takes up to 30s to run just
import dpdataon the login node of HPC. I did some investigation myself and find that it would load almost all the modules into memory when importing thedpdatamodule.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 usefrom dpdata import *, which is not a good practices IMO.