unit

[faranak1991]

I'm trying to repeat tutorial02, but I'm facing an issue when trying to obtain the estimated properties. The error message "AttributeError: 'float' object has no attribute 'unit'" is came up.

I attempted to assign values as Quantity objects with the correct units, but the problem persists. If you have any suggestions or recommendations, I would greatly appreciate your assistance.

[mattwthompson]

Could you share the output of conda list?

[jeff231li]

@faranak1991 This could be an issue with pint -> openff.units. Which part of the notebook are you getting this error? or what is the part of the code that is producing this error?

[faranak1991]

conda list :

Name Version Build Channel

alabaster 0.7.13 pyhd8ed1ab_0 conda-forge ambertools 23.3 py311ha883923_1 conda-forge amberutils 21.0 pypi_0 pypi anyio 3.7.1 pyhd8ed1ab_0 conda-forge appnope 0.1.3 pyhd8ed1ab_0 conda-forge argon2-cffi 21.3.0 pyhd8ed1ab_0 conda-forge argon2-cffi-bindings 21.2.0 py311he2be06e_3 conda-forge arpack 3.7.0 h58ebc17_2 conda-forge asttokens 2.2.1 pyhd8ed1ab_0 conda-forge astunparse 1.6.3 pyhd8ed1ab_0 conda-forge attrs 23.1.0 pyh71513ae_1 conda-forge aws-c-auth 0.7.0 hf4e22b4_2 conda-forge aws-c-cal 0.6.0 h43a37b4_0 conda-forge aws-c-common 0.8.23 hb547adb_0 conda-forge aws-c-compression 0.2.17 h31a6291_1 conda-forge aws-c-event-stream 0.3.1 h1e1aaf7_1 conda-forge aws-c-http 0.7.11 h3107daf_0 conda-forge aws-c-io 0.13.28 hf096fb3_0 conda-forge aws-c-mqtt 0.8.14 h9418dbe_2 conda-forge aws-c-s3 0.3.13 h79b0d72_2 conda-forge aws-c-sdkutils 0.1.11 h31a6291_1 conda-forge aws-checksums 0.1.16 h31a6291_1 conda-forge aws-crt-cpp 0.20.3 h0918d87_4 conda-forge aws-sdk-cpp 1.10.57 h6f3a27c_17 conda-forge babel 2.12.1 pyhd8ed1ab_1 conda-forge backcall 0.2.0 pyh9f0ad1d_0 conda-forge backports 1.0 pyhd8ed1ab_3 conda-forge backports.functools_lru_cache 1.6.5 pyhd8ed1ab_0 conda-forge beautifulsoup4 4.12.2 pyha770c72_0 conda-forge bleach 6.0.0 pyhd8ed1ab_0 conda-forge blosc 1.21.4 hc338f07_0 conda-forge bokeh 3.2.0 pyhd8ed1ab_0 conda-forge boost 1.78.0 py311h5c64717_4 conda-forge boost-cpp 1.78.0 h9ed8d21_3 conda-forge brotli 1.0.9 h1a8c8d9_9 conda-forge brotli-bin 1.0.9 h1a8c8d9_9 conda-forge brotli-python 1.0.9 py311ha397e9f_9 conda-forge bson 0.5.9 py_0 conda-forge bzip2 1.0.8 h3422bc3_4 conda-forge c-ares 1.19.1 hb547adb_0 conda-forge c-blosc2 2.10.0 h068da5f_0 conda-forge ca-certificates 2023.5.7 hf0a4a13_0 conda-forge cached-property 1.5.2 hd8ed1ab_1 conda-forge cached_property 1.5.2 pyha770c72_1 conda-forge cachetools 5.3.1 pyhd8ed1ab_0 conda-forge cairo 1.16.0 h1e71087_1016 conda-forge cerberus 1.3.4 pyhd8ed1ab_0 conda-forge certifi 2023.5.7 pyhd8ed1ab_0 conda-forge cffi 1.15.1 py311hae827db_3 conda-forge cftime 1.6.2 py311h4add359_1 conda-forge charset-normalizer 3.2.0 pyhd8ed1ab_0 conda-forge click 8.1.4 unix_pyh707e725_0 conda-forge cloudpickle 2.2.1 pyhd8ed1ab_0 conda-forge clusterutils 0.3.1 pyhd8ed1ab_1 conda-forge cmiles-base 0.1.6 pyhd8ed1ab_2 conda-forge colorama 0.4.6 pyhd8ed1ab_0 conda-forge comm 0.1.3 pyhd8ed1ab_0 conda-forge contourpy 1.1.0 py311he4fd1f5_0 conda-forge cycler 0.11.0 pyhd8ed1ab_0 conda-forge cython 0.29.36 py311ha891d26_0 conda-forge cytoolz 0.12.0 py311he2be06e_1 conda-forge dask 2023.7.0 pyhd8ed1ab_0 conda-forge dask-core 2023.7.0 pyhd8ed1ab_0 conda-forge dask-jobqueue 0.8.2 pyhd8ed1ab_0 conda-forge debugpy 1.6.7 py311ha397e9f_0 conda-forge decorator 5.1.1 pyhd8ed1ab_0 conda-forge defusedxml 0.7.1 pyhd8ed1ab_0 conda-forge distributed 2023.7.0 pyhd8ed1ab_0 conda-forge docopt 0.6.2 py_1 conda-forge docutils 0.20.1 py311h267d04e_0 conda-forge edgembar 0.2 pypi_0 pypi entrypoints 0.4 pyhd8ed1ab_0 conda-forge exceptiongroup 1.1.2 pyhd8ed1ab_0 conda-forge executing 1.2.0 pyhd8ed1ab_0 conda-forge expat 2.5.0 hb7217d7_1 conda-forge fftw 3.3.10 nompi_h3046061_108 conda-forge flit-core 3.9.0 pyhd8ed1ab_0 conda-forge font-ttf-dejavu-sans-mono 2.37 hab24e00_0 conda-forge font-ttf-inconsolata 3.000 h77eed37_0 conda-forge font-ttf-source-code-pro 2.038 h77eed37_0 conda-forge font-ttf-ubuntu 0.83 hab24e00_0 conda-forge fontconfig 2.14.2 h82840c6_0 conda-forge fonts-conda-ecosystem 1 0 conda-forge fonts-conda-forge 1 0 conda-forge fonttools 4.40.0 py311heffc1b2_0 conda-forge freetype 2.12.1 hd633e50_1 conda-forge freetype-py 2.3.0 pyhd8ed1ab_0 conda-forge fsspec 2023.6.0 pyh1a96a4e_0 conda-forge future 0.18.3 pyhd8ed1ab_0 conda-forge gettext 0.21.1 h0186832_0 conda-forge gflags 2.2.2 hc88da5d_1004 conda-forge glog 0.6.0 h6da1cb0_0 conda-forge greenlet 2.0.2 py311ha891d26_1 conda-forge hdf4 4.2.15 h8111dcc_6 conda-forge hdf5 1.14.1 nompi_h3aba7b3_100 conda-forge icu 72.1 he12128b_0 conda-forge idna 3.4 pyhd8ed1ab_0 conda-forge imagesize 1.4.1 pyhd8ed1ab_0 conda-forge importlib-metadata 6.8.0 pyha770c72_0 conda-forge importlib_metadata 6.8.0 hd8ed1ab_0 conda-forge importlib_resources 6.0.0 pyhd8ed1ab_1 conda-forge iniconfig 2.0.0 pyhd8ed1ab_0 conda-forge intermol 0.1.0.dev0 pypi_0 pypi ipykernel 6.24.0 pyh5fb750a_0 conda-forge ipython 8.14.0 pyhd1c38e8_0 conda-forge ipython_genutils 0.2.0 py_1 conda-forge ipywidgets 8.0.7 pyhd8ed1ab_0 conda-forge jax 0.4.13 pyhd8ed1ab_0 conda-forge jaxlib 0.4.12 cpu_py311h2dd720e_1 conda-forge jedi 0.18.2 pyhd8ed1ab_0 conda-forge jinja2 3.1.2 pyhd8ed1ab_1 conda-forge joblib 1.3.0 pyhd8ed1ab_1 conda-forge jsonschema 4.18.0 pyhd8ed1ab_0 conda-forge jsonschema-specifications 2023.6.1 pyhd8ed1ab_0 conda-forge jupyter 1.0.0 py311h267d04e_8 conda-forge jupyter_client 8.3.0 pyhd8ed1ab_0 conda-forge jupyter_console 6.6.3 pyhd8ed1ab_0 conda-forge jupyter_core 5.3.1 py311h267d04e_0 conda-forge jupyter_events 0.6.3 pyhd8ed1ab_0 conda-forge jupyter_server 2.7.0 pyhd8ed1ab_0 conda-forge jupyter_server_terminals 0.4.4 pyhd8ed1ab_1 conda-forge jupyterlab_pygments 0.2.2 pyhd8ed1ab_0 conda-forge jupyterlab_widgets 3.0.8 pyhd8ed1ab_0 conda-forge khronos-opencl-icd-loader 2023.04.17 h1a8c8d9_0 conda-forge kiwisolver 1.4.4 py311hd6ee22a_1 conda-forge krb5 1.20.1 h69eda48_0 conda-forge lcms2 2.15 hd835a16_1 conda-forge lerc 4.0.0 h9a09cb3_0 conda-forge libabseil 20230125.3 cxx17_h13dd4ca_0 conda-forge libaec 1.0.6 hb7217d7_1 conda-forge libarrow 12.0.1 hdeb1470_4_cpu conda-forge libblas 3.9.0 17_osxarm64_openblas conda-forge libbrotlicommon 1.0.9 h1a8c8d9_9 conda-forge libbrotlidec 1.0.9 h1a8c8d9_9 conda-forge libbrotlienc 1.0.9 h1a8c8d9_9 conda-forge libcblas 3.9.0 17_osxarm64_openblas conda-forge libcrc32c 1.1.2 hbdafb3b_0 conda-forge libcurl 8.1.2 h912dcd9_0 conda-forge libcxx 16.0.6 h4653b0c_0 conda-forge libdeflate 1.18 h1a8c8d9_0 conda-forge libedit 3.1.20191231 hc8eb9b7_2 conda-forge libev 4.33 h642e427_1 conda-forge libevent 2.1.12 h2757513_1 conda-forge libexpat 2.5.0 hb7217d7_1 conda-forge libffi 3.4.2 h3422bc3_5 conda-forge libgfortran 5.0.0 12_2_0_hd922786_31 conda-forge libgfortran5 12.2.0 h0eea778_31 conda-forge libglib 2.76.4 h24e9cb9_0 conda-forge libgoogle-cloud 2.12.0 h05652e3_1 conda-forge libgrpc 1.56.1 h9075ed4_0 conda-forge libiconv 1.17 he4db4b2_0 conda-forge libjpeg-turbo 2.1.5.1 h1a8c8d9_0 conda-forge liblapack 3.9.0 17_osxarm64_openblas conda-forge libllvm14 14.0.6 hd1a9a77_3 conda-forge libnetcdf 4.9.2 nompi_hf3c790a_107 conda-forge libnghttp2 1.52.0 hae82a92_0 conda-forge libopenblas 0.3.23 openmp_hc731615_0 conda-forge libpng 1.6.39 h76d750c_0 conda-forge libprotobuf 4.23.3 hf32f9b9_0 conda-forge libsodium 1.0.18 h27ca646_1 conda-forge libsqlite 3.42.0 hb31c410_0 conda-forge libssh2 1.11.0 h7a5bd25_0 conda-forge libthrift 0.18.1 ha061701_2 conda-forge libtiff 4.5.1 h23a1a89_0 conda-forge libutf8proc 2.8.0 h1a8c8d9_0 conda-forge libwebp-base 1.3.1 hb547adb_0 conda-forge libxcb 1.15 hf346824_0 conda-forge libxml2 2.11.4 he3bdae6_0 conda-forge libxslt 1.1.37 h1728932_1 conda-forge libzip 1.9.2 h76ab92c_1 conda-forge libzlib 1.2.13 h53f4e23_5 conda-forge llvm-openmp 16.0.6 h1c12783_0 conda-forge llvmlite 0.40.1 py311hea943cd_0 conda-forge locket 1.0.0 pyhd8ed1ab_0 conda-forge lxml 4.9.3 py311hbafe683_0 conda-forge lz4 4.3.2 py311h854b99e_0 conda-forge lz4-c 1.9.4 hb7217d7_0 conda-forge markupsafe 2.1.3 py311heffc1b2_0 conda-forge matplotlib-base 3.6.3 py311h99a5f44_0 conda-forge matplotlib-inline 0.1.6 pyhd8ed1ab_0 conda-forge mdtraj 1.9.8 py311h06bfd7f_1 conda-forge mistune 3.0.0 pyhd8ed1ab_0 conda-forge ml_dtypes 0.2.0 py311h9e438b8_1 conda-forge mmpbsa-py 16.0 pypi_0 pypi mpi 1.0 mpich conda-forge mpich 4.1.1 hd4b5bf3_100 conda-forge mpiplus v0.0.2 pyhd8ed1ab_0 conda-forge msgpack-python 1.0.5 py311hd6ee22a_0 conda-forge munkres 1.1.4 pyh9f0ad1d_0 conda-forge nbclassic 1.0.0 pyhb4ecaf3_1 conda-forge nbclient 0.8.0 pyhd8ed1ab_0 conda-forge nbconvert 7.6.0 pyhd8ed1ab_0 conda-forge nbconvert-core 7.6.0 pyhd8ed1ab_0 conda-forge nbconvert-pandoc 7.6.0 pyhd8ed1ab_0 conda-forge nbformat 5.9.1 pyhd8ed1ab_0 conda-forge ncurses 6.4 h7ea286d_0 conda-forge nest-asyncio 1.5.6 pyhd8ed1ab_0 conda-forge netcdf-fortran 4.6.1 nompi_hb96c8d4_101 conda-forge netcdf4 1.6.4 nompi_py311h724ebb5_101 conda-forge networkx 3.1 pyhd8ed1ab_0 conda-forge nose 1.3.7 py_1006 conda-forge notebook 6.5.4 pyha770c72_0 conda-forge notebook-shim 0.2.3 pyhd8ed1ab_0 conda-forge numba 0.57.1 py311hbf3c4e2_0 conda-forge numexpr 2.8.4 py311h4eec4a9_0 conda-forge numpy 1.24.4 py311hb8f3215_0 conda-forge numpydoc 1.5.0 pyhd8ed1ab_0 conda-forge ocl_icd_wrapper_apple 1.0.0 h27ca646_0 conda-forge openeye-toolkits 2023.1.0 py311_0 openeye openff-amber-ff-ports 0.0.3 pyh6c4a22f_0 conda-forge openff-evaluator 0.4.3+9.g85d4cb7 pypi_0 pypi openff-evaluator-base 0.3.11 pyhd8ed1ab_0 conda-forge openff-forcefields 2023.06.0 pyh1a96a4e_0 conda-forge openff-interchange 0.3.7 pyhd8ed1ab_0 conda-forge openff-interchange-base 0.3.7 pyhd8ed1ab_0 conda-forge openff-models 0.0.5 pyh1a96a4e_0 conda-forge openff-toolkit 0.14.0 pyhd8ed1ab_2 conda-forge openff-toolkit-base 0.14.0 pyhd8ed1ab_2 conda-forge openff-units 0.2.0 pyh1a96a4e_1 conda-forge openff-utilities 0.1.8 pyh1a96a4e_0 conda-forge openjpeg 2.5.0 hbc2ba62_2 conda-forge openmm 8.0.0 py311h500f5fd_1_khronos conda-forge openmmtools 0.23.1 pyhd8ed1ab_0 conda-forge openmoltools 0.8.8 pyhd8ed1ab_1 conda-forge openssl 3.1.1 h53f4e23_1 conda-forge opt_einsum 3.3.0 pyhd8ed1ab_1 conda-forge orc 1.9.0 h858f345_1 conda-forge overrides 7.3.1 pyhd8ed1ab_0 conda-forge packaging 23.1 pyhd8ed1ab_0 conda-forge packmol 20.2.2 h9318095_1 conda-forge packmol-memgen 2023.2.24 pypi_0 pypi pandas 2.0.3 py311h9e438b8_1 conda-forge pandoc 3.1.3 hce30654_0 conda-forge pandocfilters 1.5.0 pyhd8ed1ab_0 conda-forge panedr 0.7.1 pyhd8ed1ab_0 conda-forge parmed 4.1.0 py311ha397e9f_0 conda-forge parso 0.8.3 pyhd8ed1ab_0 conda-forge partd 1.4.0 pyhd8ed1ab_0 conda-forge pbr 5.11.1 pyhd8ed1ab_0 conda-forge pcre2 10.40 hb34f9b4_0 conda-forge pdb4amber 22.0 pypi_0 pypi pdbfixer 1.9 pyh1a96a4e_0 conda-forge perl 5.32.1 3_hf2054a2_perl5 conda-forge pexpect 4.8.0 pyh1a96a4e_2 conda-forge pickleshare 0.7.5 py_1003 conda-forge pillow 10.0.0 py311h095fde6_0 conda-forge pint 0.22 pypi_0 pypi pip 23.1.2 pyhd8ed1ab_0 conda-forge pixman 0.40.0 h27ca646_0 conda-forge pkgutil-resolve-name 1.3.10 pyhd8ed1ab_0 conda-forge platformdirs 3.8.1 pyhd8ed1ab_0 conda-forge pluggy 1.2.0 pyhd8ed1ab_0 conda-forge pooch 1.7.0 pyha770c72_3 conda-forge prometheus_client 0.17.1 pyhd8ed1ab_0 conda-forge prompt-toolkit 3.0.39 pyha770c72_0 conda-forge prompt_toolkit 3.0.39 hd8ed1ab_0 conda-forge psutil 5.9.5 py311he2be06e_0 conda-forge pthread-stubs 0.4 h27ca646_1001 conda-forge ptyprocess 0.7.0 pyhd3deb0d_0 conda-forge pure_eval 0.2.2 pyhd8ed1ab_0 conda-forge py-cpuinfo 9.0.0 pyhd8ed1ab_0 conda-forge pyarrow 12.0.1 py311hd7bc329_4_cpu conda-forge pycairo 1.24.0 py311h3a69ff1_0 conda-forge pycparser 2.21 pyhd8ed1ab_0 conda-forge pydantic 1.10.10 py311heffc1b2_0 conda-forge pyedr 0.7.1 pyhd8ed1ab_0 conda-forge pygments 2.15.1 pyhd8ed1ab_0 conda-forge pymbar 4.0.1 py311h4add359_2 conda-forge pymsmt 22.0 pypi_0 pypi pyobjc-core 9.2 py311hb702dc4_0 conda-forge pyobjc-framework-cocoa 9.2 py311hb702dc4_0 conda-forge pyparsing 3.1.0 pyhd8ed1ab_0 conda-forge pysocks 1.7.1 pyha2e5f31_6 conda-forge pytables 3.8.0 py311ha2ad9a0_2 conda-forge pytest 7.4.0 pyhd8ed1ab_0 conda-forge python 3.11.4 h47c9636_0_cpython conda-forge python-constraint 1.4.0 py_0 conda-forge python-dateutil 2.8.2 pyhd8ed1ab_0 conda-forge python-fastjsonschema 2.17.1 pyhd8ed1ab_0 conda-forge python-json-logger 2.0.7 pyhd8ed1ab_0 conda-forge python-tzdata 2023.3 pyhd8ed1ab_0 conda-forge python_abi 3.11 3_cp311 conda-forge pytraj 2.0.6 pypi_0 pypi pytz 2023.3 pyhd8ed1ab_0 conda-forge pyyaml 6.0 py311he2be06e_5 conda-forge pyzmq 25.1.0 py311hb1af645_0 conda-forge rdkit 2023.03.2 py311hee821e4_0 conda-forge re2 2023.03.02 hc5e2d97_0 conda-forge readline 8.2 h92ec313_1 conda-forge referencing 0.29.1 pyhd8ed1ab_0 conda-forge reportlab 4.0.4 py311heffc1b2_0 conda-forge requests 2.31.0 pyhd8ed1ab_0 conda-forge rfc3339-validator 0.1.4 pyhd8ed1ab_0 conda-forge rfc3986-validator 0.1.1 pyh9f0ad1d_0 conda-forge rlpycairo 0.2.0 pyhd8ed1ab_0 conda-forge rpds-py 0.8.10 py311h0563b04_0 conda-forge sander 22.0 pypi_0 pypi scipy 1.11.1 py311h93d07a4_0 conda-forge send2trash 1.8.2 pyhd1c38e8_0 conda-forge setuptools 68.0.0 pyhd8ed1ab_0 conda-forge six 1.16.0 pyh6c4a22f_0 conda-forge smirnoff99frosst 1.1.0 pyh44b312d_0 conda-forge snappy 1.1.10 h17c5cce_0 conda-forge sniffio 1.3.0 pyhd8ed1ab_0 conda-forge snowballstemmer 2.2.0 pyhd8ed1ab_0 conda-forge sortedcontainers 2.4.0 pyhd8ed1ab_0 conda-forge soupsieve 2.3.2.post1 pyhd8ed1ab_0 conda-forge sphinx 7.0.1 pyhd8ed1ab_0 conda-forge sphinxcontrib-applehelp 1.0.4 pyhd8ed1ab_0 conda-forge sphinxcontrib-devhelp 1.0.2 py_0 conda-forge sphinxcontrib-htmlhelp 2.0.1 pyhd8ed1ab_0 conda-forge sphinxcontrib-jsmath 1.0.1 py_0 conda-forge sphinxcontrib-qthelp 1.0.3 py_0 conda-forge sphinxcontrib-serializinghtml 1.1.5 pyhd8ed1ab_2 conda-forge sqlalchemy 2.0.18 py311heffc1b2_0 conda-forge stack_data 0.6.2 pyhd8ed1ab_0 conda-forge tblib 1.7.0 pyhd8ed1ab_0 conda-forge terminado 0.17.1 pyhd1c38e8_0 conda-forge tinycss2 1.2.1 pyhd8ed1ab_0 conda-forge tk 8.6.12 he1e0b03_0 conda-forge tomli 2.0.1 pyhd8ed1ab_0 conda-forge toolz 0.12.0 pyhd8ed1ab_0 conda-forge tornado 6.3.2 py311heffc1b2_0 conda-forge tqdm 4.65.0 pyhd8ed1ab_1 conda-forge traitlets 5.9.0 pyhd8ed1ab_0 conda-forge typing-extensions 4.7.1 hd8ed1ab_0 conda-forge typing_extensions 4.7.1 pyha770c72_0 conda-forge typing_utils 0.1.0 pyhd8ed1ab_0 conda-forge tzdata 2023c h71feb2d_0 conda-forge uncertainties 3.1.7 pyhd8ed1ab_0 conda-forge urllib3 2.0.3 pyhd8ed1ab_1 conda-forge wcwidth 0.2.6 pyhd8ed1ab_0 conda-forge webencodings 0.5.1 py_1 conda-forge websocket-client 1.6.1 pyhd8ed1ab_0 conda-forge wget 3.2 pypi_0 pypi wheel 0.40.0 pyhd8ed1ab_0 conda-forge widgetsnbextension 4.0.8 pyhd8ed1ab_0 conda-forge xmltodict 0.13.0 pyhd8ed1ab_0 conda-forge xorg-kbproto 1.0.7 h27ca646_1002 conda-forge xorg-libice 1.0.10 h27ca646_0 conda-forge xorg-libsm 1.2.3 h27ca646_1000 conda-forge xorg-libx11 1.8.6 hfd9643e_0 conda-forge xorg-libxau 1.0.11 hb547adb_0 conda-forge xorg-libxdmcp 1.1.3 h27ca646_0 conda-forge xorg-libxext 1.3.4 h1a8c8d9_2 conda-forge xorg-libxt 1.3.0 hb547adb_0 conda-forge xorg-xextproto 7.3.0 h1a8c8d9_1003 conda-forge xorg-xproto 7.0.31 h27ca646_1007 conda-forge xyzservices 2023.5.0 pyhd8ed1ab_1 conda-forge xz 5.2.6 h57fd34a_0 conda-forge yaml 0.2.5 h3422bc3_2 conda-forge yank 0.25.2 pyhd8ed1ab_0 conda-forge zeromq 4.3.4 hbdafb3b_1 conda-forge zict 3.0.0 pyhd8ed1ab_0 conda-forge zipp 3.16.0 pyhd8ed1ab_1 conda-forge zlib 1.2.13 h53f4e23_5 conda-forge zlib-ng 2.0.7 h1a8c8d9_0 conda-forge zstd 1.5.2 h4f39d0f_7 conda-forge

[faranak1991]

The error came from this part:

results, exception = request.results(synchronous=True, polling_interval=30) assert exception is None

[mattwthompson]

This is a problem:

openff-evaluator 0.4.3+9.g85d4cb7 pypi_0 pypi
openff-evaluator-base 0.3.11 pyhd8ed1ab_0 conda-forge

I recommend creating a new conda environment and installing Evaluator into it they're designed to be rapidly deployable and disposable and it's easier to create a new one than fix one.

[faranak1991]

@mattwthompson thanks for the recommendation. I just create a new environment and all errors are eliminated. But no properties have been estimated like following. ( also there isn't any error !!)

print(len(results.queued_properties)) print(len(results.estimated_properties)) print(len(results.unsuccessful_properties)) print(len(results.exceptions)) 0 0 4 4

[mattwthompson]

Have a look at those attributes of results - there's probably some useful information in there

[faranak1991]

I've checked all of the attributes, but actually there is nothing

[jeff231li]

Can you check if the folder working-data is empty? Just checking if Evaluator carried out the simulations.

[faranak1991]

@jeff231li it includes SimulationLayer folder which is empty.

[jeff231li]

Hmm, there could be an error message printed but I suspect the files are deleted. Try setting the option delete_working_files to False when defining the EvaluatorServer and rerun it.

from openff.evaluator.server import EvaluatorServer

evaluator_server = EvaluatorServer(calculation_backend=calculation_backend, delete_working_files=False)
evaluator_server.start(asynchronous=True)

[faranak1991]

@jeff231li yes I used it before, which I got nothing

[jeff231li]

@faranak1991 Do you mean no files are generated in working-data/SimuluationLayer at all, even when you set the delete_working_files to False? If this is the case, then the Dask workers are not even launched. Are you running this on Jupyter Notebook or directly through the Python interpreter on a terminal?

[pavankum]

I faintly remember creating a yaml file for troubles with dask, https://docs.openforcefield.org/projects/evaluator/en/latest/backends/daskbackends.html#configuration, just throwing this out in case this file is missing.

[faranak1991]

I am using Jupyter Notebook. While running, I noticed that some files were being created in the "working-data/SimulationLayer" directory, but they subsequently disappeared (even with set the delete_working_files to False)

[jeff231li]

@faranak1991 Try running this Python script on the terminal instead and make sure you put the config.yaml file @pavankum mentioned above. I just extracted the commands from the Jupyter Notebook to a normal Python file. Run the script with something like this

python tutorial02.py | tee console_output.log

tutorial02.zip