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Unit-related AttributeError on code which previously worked #500

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davidlmobley opened this issue Feb 16, 2023 · 6 comments
Closed

Unit-related AttributeError on code which previously worked #500

davidlmobley opened this issue Feb 16, 2023 · 6 comments

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@davidlmobley
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I was previously using some code to build boxes with evaluator (overkill, I know) and it's currently failing with a unit-related AttributeError. Here's the code:

from openff.evaluator.protocols.coordinates import BuildCoordinatesPackmol
from openff.evaluator.substances import Substance, Component, MoleFraction, ExactAmount

substance = Substance()

substance.add_component(Component("Cc1ccccc1", role=Component.Role.Solvent), MoleFraction(0.1))
substance.add_component(Component("C1CCCCC1", role=Component.Role.Solvent), MoleFraction(0.9))
substance.add_component(Component("c1ccccc1O", role=Component.Role.Solute), ExactAmount(1))

coordinate_factory = BuildCoordinatesPackmol("")
coordinate_factory.substance = substance
coordinate_factory.max_molecules = 150
coordinate_factory.execute()

print("Your output file was written to:", coordinate_factory.coordinate_file_path)

I get AttributeError: Neither Quantity object nor its magnitude (92.139036) has attribute 'unit' from coordinate_factory.execute().

I'm still using OpenMM 7.7. It's not obvious to me what the problem would be, since the tests (which are passing) seem to be calling add_component in an identical manner to what I'm doing here.
@davidlmobley
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davidlmobley commented Feb 16, 2023 •
edited
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Ah, sorry, this is the documented OpenMM-8 compatibility issue. Cross-posting from elsewhere:

(This will be documented in release notes and release assets - posting now as a heads-up) The current release of OpenFF Evaluator is not fully compatible with OpenMM 8. I hope to make the next release compatible with 7 and 8, but in the following release I intend to drop support for version 7. If this might cause you an issue please reach out.

Updating my OpenMM and marking as closed.

@davidlmobley
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Actually, no, reopening, I have the same issue with OpenMM 8.

@davidlmobley davidlmobley reopened this Feb 16, 2023
@mattwthompson
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What version are you using? I can't reproduce this with the past couple of releases or the current development head. The output of conda list would be great as well in case you have an unfortunate mix of older versions.

@davidlmobley
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This is after update to OpenMM 8; probably should nuke my environment and downgrade again, but here it is:

# packages in environment at /Users/dmobley/miniconda3-intel/envs/drugcomp23:
#
# Name                    Version                   Build  Channel
alabaster                 0.7.13             pyhd8ed1ab_0    conda-forge
amberlite                 22.0                     pypi_0    pypi
ambertools                22.0             py39h59419a8_3    conda-forge
amberutils                21.0                     pypi_0    pypi
anyio                     3.6.2              pyhd8ed1ab_0    conda-forge
appdirs                   1.4.4              pyh9f0ad1d_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           py39ha30fb19_3    conda-forge
arpack                    3.7.0                hefb7bc6_2    conda-forge
arrow                     1.2.3                    pypi_0    pypi
asttokens                 2.2.1              pyhd8ed1ab_0    conda-forge
astunparse                1.6.3              pyhd8ed1ab_0    conda-forge
attrs                     22.2.0             pyh71513ae_0    conda-forge
babel                     2.11.0             pyhd8ed1ab_0    conda-forge
backcall                  0.2.0              pyh9f0ad1d_0    conda-forge
backports                 1.0                pyhd8ed1ab_3    conda-forge
backports.functools_lru_cache 1.6.4              pyhd8ed1ab_0    conda-forge
beautifulsoup4            4.11.2             pyha770c72_0    conda-forge
bleach                    6.0.0              pyhd8ed1ab_0    conda-forge
blosc                     1.21.2               hebb52c4_0    conda-forge
bokeh                     2.4.3              pyhd8ed1ab_3    conda-forge
boost                     1.74.0           py39ha1f3e3e_5    conda-forge
boost-cpp                 1.74.0               h8b082ac_8    conda-forge
brotli                    1.0.9                hb7f2c08_8    conda-forge
brotli-bin                1.0.9                hb7f2c08_8    conda-forge
brotlipy                  0.7.0           py39ha30fb19_1005    conda-forge
bzip2                     1.0.8                h0d85af4_4    conda-forge
c-ares                    1.18.1               h0d85af4_0    conda-forge
ca-certificates           2022.12.7            h033912b_0    conda-forge
cached-property           1.5.2                hd8ed1ab_1    conda-forge
cached_property           1.5.2              pyha770c72_1    conda-forge
cachetools                5.3.0              pyhd8ed1ab_0    conda-forge
cairo                     1.16.0            h904041c_1014    conda-forge
cattrs                    22.2.0             pyhd8ed1ab_0    conda-forge
cerberus                  1.3.4              pyhd8ed1ab_0    conda-forge
certifi                   2022.12.7          pyhd8ed1ab_0    conda-forge
cffi                      1.15.1           py39h131948b_3    conda-forge
cftime                    1.6.2            py39h7cc1f47_1    conda-forge
charset-normalizer        2.1.1              pyhd8ed1ab_0    conda-forge
chembl_webresource_client 0.10.8             pyhd8ed1ab_0    conda-forge
click                     8.1.3           unix_pyhd8ed1ab_2    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                      0.1.2              pyhd8ed1ab_0    conda-forge
contourpy                 1.0.7            py39h92daf61_0    conda-forge
cryptography              39.0.1           py39hbeae22c_0    conda-forge
curl                      7.88.0               h6df9250_0    conda-forge
cycler                    0.11.0             pyhd8ed1ab_0    conda-forge
cython                    0.29.33          py39h7a8716b_0    conda-forge
cytoolz                   0.12.0           py39ha30fb19_1    conda-forge
dask                      2023.2.0           pyhd8ed1ab_0    conda-forge
dask-core                 2023.2.0           pyhd8ed1ab_0    conda-forge
dask-jobqueue             0.8.1              pyhd8ed1ab_0    conda-forge
debugpy                   1.6.6            py39h7a8716b_0    conda-forge
decorator                 5.1.1              pyhd8ed1ab_0    conda-forge
defusedxml                0.7.1              pyhd8ed1ab_0    conda-forge
distributed               2023.2.0           pyhd8ed1ab_0    conda-forge
docopt                    0.6.2                      py_1    conda-forge
docutils                  0.19             py39h6e9494a_1    conda-forge
easydict                  1.9                        py_0    conda-forge
entrypoints               0.4                pyhd8ed1ab_0    conda-forge
exceptiongroup            1.1.0              pyhd8ed1ab_0    conda-forge
executing                 1.2.0              pyhd8ed1ab_0    conda-forge
expat                     2.5.0                hf0c8a7f_0    conda-forge
fftw                      3.3.10          nompi_h4fa670e_106    conda-forge
flit-core                 3.8.0              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               h5bb23bf_0    conda-forge
fonts-conda-ecosystem     1                             0    conda-forge
fonts-conda-forge         1                             0    conda-forge
fonttools                 4.38.0           py39ha30fb19_1    conda-forge
fqdn                      1.5.1                    pypi_0    pypi
freetype                  2.12.1               h3f81eb7_1    conda-forge
fsspec                    2023.1.0           pyhd8ed1ab_0    conda-forge
future                    0.18.3             pyhd8ed1ab_0    conda-forge
gettext                   0.21.1               h8a4c099_0    conda-forge
gevent                    22.10.2          py39h69a9190_0    conda-forge
git-lfs                   3.3.0                h694c41f_0    conda-forge
glib                      2.74.1               hbc0c0cd_1    conda-forge
glib-tools                2.74.1               hbc0c0cd_1    conda-forge
greenlet                  2.0.2            py39h7a8716b_0    conda-forge
grequests                 0.6.0              pyh9f0ad1d_0    conda-forge
gst-plugins-base          1.22.0               h37e1711_0    conda-forge
gstreamer                 1.22.0               h1d18e73_0    conda-forge
hdf4                      4.2.15               h7aa5921_5    conda-forge
hdf5                      1.12.2          nompi_h48135f9_101    conda-forge
heapdict                  1.0.1                      py_0    conda-forge
icu                       70.1                 h96cf925_0    conda-forge
idna                      3.4                pyhd8ed1ab_0    conda-forge
imagesize                 1.4.1              pyhd8ed1ab_0    conda-forge
importlib-metadata        6.0.0              pyha770c72_0    conda-forge
importlib-resources       5.10.2             pyhd8ed1ab_0    conda-forge
importlib_metadata        6.0.0                hd8ed1ab_0    conda-forge
importlib_resources       5.10.2             pyhd8ed1ab_0    conda-forge
iniconfig                 2.0.0              pyhd8ed1ab_0    conda-forge
ipykernel                 6.21.2             pyh736e0ef_0    conda-forge
ipython                   8.10.0             pyhd1c38e8_0    conda-forge
ipython_genutils          0.2.0                      py_1    conda-forge
ipywidgets                7.7.3              pyhd8ed1ab_0    conda-forge
isoduration               20.11.0                  pypi_0    pypi
itsdangerous              2.1.2              pyhd8ed1ab_0    conda-forge
jedi                      0.18.2             pyhd8ed1ab_0    conda-forge
jinja2                    3.1.2              pyhd8ed1ab_1    conda-forge
jpeg                      9e                   hb7f2c08_3    conda-forge
jsonpointer               2.3                      pypi_0    pypi
jsonschema                4.17.3             pyhd8ed1ab_0    conda-forge
jupyter                   1.0.0            py39h6e9494a_8    conda-forge
jupyter_client            8.0.2              pyhd8ed1ab_0    conda-forge
jupyter_console           6.5.1              pyhd8ed1ab_0    conda-forge
jupyter_core              5.2.0            py39h6e9494a_0    conda-forge
jupyter_events            0.6.3              pyhd8ed1ab_0    conda-forge
jupyter_server            2.3.0              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        1.1.1              pyhd8ed1ab_0    conda-forge
khronos-opencl-icd-loader 2022.09.30           hb7f2c08_2    conda-forge
kiwisolver                1.4.4            py39h92daf61_1    conda-forge
krb5                      1.20.1               h049b76e_0    conda-forge
lcms2                     2.14                 h29502cd_1    conda-forge
lerc                      4.0.0                hb486fe8_0    conda-forge
libaec                    1.0.6                hf0c8a7f_1    conda-forge
libblas                   3.9.0           16_osx64_openblas    conda-forge
libbrotlicommon           1.0.9                hb7f2c08_8    conda-forge
libbrotlidec              1.0.9                hb7f2c08_8    conda-forge
libbrotlienc              1.0.9                hb7f2c08_8    conda-forge
libcblas                  3.9.0           16_osx64_openblas    conda-forge
libclang                  13.0.1          default_he082bbe_0    conda-forge
libcurl                   7.88.0               h6df9250_0    conda-forge
libcxx                    14.0.6               hccf4f1f_0    conda-forge
libdeflate                1.17                 hac1461d_0    conda-forge
libedit                   3.1.20191231         h0678c8f_2    conda-forge
libev                     4.33                 haf1e3a3_1    conda-forge
libffi                    3.4.2                h0d85af4_5    conda-forge
libgfortran               5.0.0           11_3_0_h97931a8_27    conda-forge
libgfortran5              11.3.0              h082f757_27    conda-forge
libglib                   2.74.1               h4c723e1_1    conda-forge
libiconv                  1.17                 hac89ed1_0    conda-forge
liblapack                 3.9.0           16_osx64_openblas    conda-forge
libllvm13                 13.0.1               h64f94b2_2    conda-forge
libnetcdf                 4.8.1           nompi_hc61b76e_106    conda-forge
libnghttp2                1.51.0               he2ab024_0    conda-forge
libogg                    1.3.4                h35c211d_1    conda-forge
libopenblas               0.3.21          openmp_h429af6e_3    conda-forge
libopus                   1.3.1                hc929b4f_1    conda-forge
libpng                    1.6.39               ha978bb4_0    conda-forge
libpq                     15.2                 h3640bf0_0    conda-forge
libsodium                 1.0.18               hbcb3906_1    conda-forge
libsqlite                 3.40.0               ha978bb4_0    conda-forge
libssh2                   1.10.0               h47af595_3    conda-forge
libtiff                   4.5.0                hee9004a_2    conda-forge
libuv                     1.44.2               hac89ed1_0    conda-forge
libvorbis                 1.3.7                h046ec9c_0    conda-forge
libwebp-base              1.2.4                h775f41a_0    conda-forge
libxcb                    1.13              h0d85af4_1004    conda-forge
libxml2                   2.10.3               hb9e07b5_0    conda-forge
libxslt                   1.1.37               h5d22bc9_0    conda-forge
libzip                    1.9.2                h6db710c_1    conda-forge
libzlib                   1.2.13               hfd90126_4    conda-forge
llvm-openmp               15.0.7               h61d9ccf_0    conda-forge
locket                    1.0.0              pyhd8ed1ab_0    conda-forge
lxml                      4.9.2            py39hfbce9ca_0    conda-forge
lz4                       4.3.2            py39hd0af75a_0    conda-forge
lz4-c                     1.9.4                hf0c8a7f_0    conda-forge
markupsafe                2.1.2            py39ha30fb19_0    conda-forge
matplotlib-base           3.7.0            py39hb2f573b_0    conda-forge
matplotlib-inline         0.1.6              pyhd8ed1ab_0    conda-forge
mdtraj                    1.9.7            py39h5456c6e_4    conda-forge
mistune                   2.0.5              pyhd8ed1ab_0    conda-forge
mmpbsa-py                 16.0                     pypi_0    pypi
mpi                       1.0                       mpich    conda-forge
mpich                     4.0.3              hd33e60e_100    conda-forge
mpiplus                   v0.0.1          pyhd8ed1ab_1003    conda-forge
msgpack-python            1.0.4            py39h92daf61_1    conda-forge
munkres                   1.1.4              pyh9f0ad1d_0    conda-forge
mysql-common              8.0.31               hc4b2c72_0    conda-forge
mysql-libs                8.0.31               h8658499_0    conda-forge
nbclassic                 0.5.1              pyhd8ed1ab_0    conda-forge
nbclient                  0.7.2              pyhd8ed1ab_0    conda-forge
nbconvert                 7.2.9              pyhd8ed1ab_0    conda-forge
nbconvert-core            7.2.9              pyhd8ed1ab_0    conda-forge
nbconvert-pandoc          7.2.9              pyhd8ed1ab_0    conda-forge
nbformat                  5.7.3              pyhd8ed1ab_0    conda-forge
ncurses                   6.3                  h96cf925_1    conda-forge
nest-asyncio              1.5.6              pyhd8ed1ab_0    conda-forge
netcdf-fortran            4.6.0           nompi_h96bf37d_102    conda-forge
netcdf4                   1.6.2           nompi_py39h0d363ce_100    conda-forge
networkx                  3.0                pyhd8ed1ab_0    conda-forge
nose                      1.3.7                   py_1006    conda-forge
notebook                  6.5.2              pyha770c72_1    conda-forge
notebook-shim             0.2.2              pyhd8ed1ab_0    conda-forge
nspr                      4.35                 hea0b92c_0    conda-forge
nss                       3.88                 h78b00b3_0    conda-forge
numexpr                   2.8.3            py39hecff1ad_1    conda-forge
numpy                     1.24.2           py39h6ee2318_0    conda-forge
numpydoc                  1.5.0              pyhd8ed1ab_0    conda-forge
ocl_icd_wrapper_apple     1.0.0                hbcb3906_0    conda-forge
openeye-toolkits          2022.2.1                 py39_0    openeye
openff-amber-ff-ports     0.0.3              pyh6c4a22f_0    conda-forge
openff-evaluator          0.3.11             pyhd8ed1ab_0    conda-forge
openff-evaluator-base     0.3.11             pyhd8ed1ab_0    conda-forge
openff-forcefields        2.0.0              pyh6c4a22f_0    conda-forge
openff-interchange        0.2.3              pyhd8ed1ab_1    conda-forge
openff-interchange-base   0.2.3              pyhd8ed1ab_1    conda-forge
openff-toolkit            0.12.0             pyhd8ed1ab_0    conda-forge
openff-toolkit-base       0.12.0             pyhd8ed1ab_0    conda-forge
openff-units              0.2.0              pyh1a96a4e_0    conda-forge
openff-utilities          0.1.8              pyh1a96a4e_0    conda-forge
openjpeg                  2.5.0                h13ac156_2    conda-forge
openmm                    8.0.0           py39h54c61d6_0_khronos    conda-forge
openmmtools               0.20.0           py39h4b0b724_1    conda-forge
openmoltools              0.8.8              pyhd8ed1ab_1    conda-forge
openssl                   3.0.8                hfd90126_0    conda-forge
packaging                 21.3               pyhd8ed1ab_0    conda-forge
packmol                   20.010               h508aa58_0    conda-forge
packmol-memgen            1.2.3rc0                 pypi_0    pypi
pandas                    1.5.3            py39hecff1ad_0    conda-forge
pandoc                    2.19.2               h694c41f_1    conda-forge
pandocfilters             1.5.0              pyhd8ed1ab_0    conda-forge
panedr                    0.7.1              pyhd8ed1ab_0    conda-forge
parmed                    3.4.4            py39h7a8716b_0    conda-forge
parso                     0.8.3              pyhd8ed1ab_0    conda-forge
partd                     1.3.0              pyhd8ed1ab_0    conda-forge
pbr                       5.11.1             pyhd8ed1ab_0    conda-forge
pcre2                     10.40                h1c4e4bc_0    conda-forge
pdb4amber                 22.0                     pypi_0    pypi
pdbfixer                  1.8.1              pyh6c4a22f_0    conda-forge
perl                      5.32.1          2_h0d85af4_perl5    conda-forge
pexpect                   4.8.0              pyh1a96a4e_2    conda-forge
pickleshare               0.7.5                   py_1003    conda-forge
pillow                    9.4.0            py39h7f5cd59_1    conda-forge
pint                      0.20.1             pyhd8ed1ab_0    conda-forge
pip                       23.0               pyhd8ed1ab_0    conda-forge
pixman                    0.40.0               hbcb3906_0    conda-forge
pkgutil-resolve-name      1.3.10             pyhd8ed1ab_0    conda-forge
platformdirs              3.0.0              pyhd8ed1ab_0    conda-forge
pluggy                    1.0.0              pyhd8ed1ab_5    conda-forge
ply                       3.11                       py_1    conda-forge
pooch                     1.6.0              pyhd8ed1ab_0    conda-forge
prometheus_client         0.16.0             pyhd8ed1ab_0    conda-forge
prompt-toolkit            3.0.36             pyha770c72_0    conda-forge
prompt_toolkit            3.0.36               hd8ed1ab_0    conda-forge
psutil                    5.9.4            py39ha30fb19_0    conda-forge
pthread-stubs             0.4               hc929b4f_1001    conda-forge
ptyprocess                0.7.0              pyhd3deb0d_0    conda-forge
pure_eval                 0.2.2              pyhd8ed1ab_0    conda-forge
pycairo                   1.23.0           py39h41776c8_0    conda-forge
pycparser                 2.21               pyhd8ed1ab_0    conda-forge
pydantic                  1.10.4           py39ha30fb19_1    conda-forge
pyedr                     0.7.1              pyhd8ed1ab_0    conda-forge
pygments                  2.14.0             pyhd8ed1ab_0    conda-forge
pymbar                    3.1.1            py39h7cc1f47_2    conda-forge
pyopenssl                 23.0.0             pyhd8ed1ab_0    conda-forge
pyparsing                 3.0.9              pyhd8ed1ab_0    conda-forge
pyqt                      5.15.7           py39h327fbb6_3    conda-forge
pyqt5-sip                 12.11.0          py39hc100f75_3    conda-forge
pyrsistent                0.19.3           py39ha30fb19_0    conda-forge
pysocks                   1.7.1              pyha2e5f31_6    conda-forge
pytables                  3.7.0            py39hc15ac9a_3    conda-forge
pytest                    7.2.1              pyhd8ed1ab_0    conda-forge
python                    3.9.16          h709bd14_0_cpython    conda-forge
python-constraint         1.4.0                      py_0    conda-forge
python-dateutil           2.8.2              pyhd8ed1ab_0    conda-forge
python-fastjsonschema     2.16.2             pyhd8ed1ab_0    conda-forge
python-json-logger        2.0.6              pyhd8ed1ab_0    conda-forge
python_abi                3.9                      3_cp39    conda-forge
pytraj                    2.0.6                    pypi_0    pypi
pytz                      2022.7.1           pyhd8ed1ab_0    conda-forge
pyyaml                    6.0              py39ha30fb19_5    conda-forge
pyzmq                     25.0.0           py39hed8f129_0    conda-forge
qt-main                   5.15.8               h1d3b3f8_6    conda-forge
qtconsole                 5.4.0              pyhd8ed1ab_0    conda-forge
qtconsole-base            5.4.0              pyha770c72_0    conda-forge
qtpy                      2.3.0              pyhd8ed1ab_0    conda-forge
rdkit                     2022.09.1        py39h67dd817_0    conda-forge
readline                  8.1.2                h3899abd_0    conda-forge
reportlab                 3.6.12           py39h4e200fb_2    conda-forge
requests                  2.28.2             pyhd8ed1ab_0    conda-forge
requests-cache            0.9.8              pyhd8ed1ab_0    conda-forge
rfc3339-validator         0.1.4              pyhd8ed1ab_0    conda-forge
rfc3986-validator         0.1.1              pyh9f0ad1d_0    conda-forge
rise                      5.7.1                    pypi_0    pypi
sander                    22.0                     pypi_0    pypi
scipy                     1.10.0           py39h8a15683_2    conda-forge
send2trash                1.8.0              pyhd8ed1ab_0    conda-forge
setuptools                67.3.1             pyhd8ed1ab_0    conda-forge
sip                       6.7.7            py39h7a8716b_0    conda-forge
six                       1.16.0             pyh6c4a22f_0    conda-forge
smirnoff99frosst          1.1.0              pyh44b312d_0    conda-forge
snappy                    1.1.9                h225ccf5_2    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                    6.1.3              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                2.0.3            py39ha30fb19_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               h5dbffcc_0    conda-forge
toml                      0.10.2             pyhd8ed1ab_0    conda-forge
tomli                     2.0.1              pyhd8ed1ab_0    conda-forge
toolz                     0.12.0             pyhd8ed1ab_0    conda-forge
tornado                   6.2              py39ha30fb19_1    conda-forge
tqdm                      4.64.1             pyhd8ed1ab_0    conda-forge
traitlets                 5.9.0              pyhd8ed1ab_0    conda-forge
typing-extensions         4.4.0                hd8ed1ab_0    conda-forge
typing_extensions         4.4.0              pyha770c72_0    conda-forge
tzdata                    2022g                h191b570_0    conda-forge
ujson                     5.7.0            py39h7a8716b_0    conda-forge
uncertainties             3.1.7              pyhd8ed1ab_0    conda-forge
unicodedata2              15.0.0           py39ha30fb19_0    conda-forge
uri-template              1.2.0              pyhd8ed1ab_0    conda-forge
url-normalize             1.4.3              pyhd8ed1ab_0    conda-forge
urllib3                   1.26.14            pyhd8ed1ab_0    conda-forge
wcwidth                   0.2.6              pyhd8ed1ab_0    conda-forge
webcolors                 1.12                     pypi_0    pypi
webencodings              0.5.1                      py_1    conda-forge
websocket-client          1.5.1              pyhd8ed1ab_0    conda-forge
wheel                     0.38.4             pyhd8ed1ab_0    conda-forge
widgetsnbextension        3.6.1              pyha770c72_0    conda-forge
xmltodict                 0.13.0             pyhd8ed1ab_0    conda-forge
xorg-kbproto              1.0.7             h35c211d_1002    conda-forge
xorg-libice               1.0.10               h0d85af4_0    conda-forge
xorg-libsm                1.2.3             h0d85af4_1000    conda-forge
xorg-libx11               1.7.2                h0d85af4_0    conda-forge
xorg-libxau               1.0.9                h35c211d_0    conda-forge
xorg-libxdmcp             1.1.3                h35c211d_0    conda-forge
xorg-libxext              1.3.4                h0d85af4_1    conda-forge
xorg-libxt                1.2.1                h0d85af4_2    conda-forge
xorg-xextproto            7.3.0             h35c211d_1002    conda-forge
xorg-xproto               7.0.31            h35c211d_1007    conda-forge
xz                        5.2.6                h775f41a_0    conda-forge
yaml                      0.2.5                h0d85af4_2    conda-forge
yank                      0.25.2             pyhd8ed1ab_0    conda-forge
zeromq                    4.3.4                he49afe7_1    conda-forge
zict                      2.2.0              pyhd8ed1ab_0    conda-forge
zipp                      3.13.0             pyhd8ed1ab_0    conda-forge
zlib                      1.2.13               hfd90126_4    conda-forge
zope.event                4.6                pyhd8ed1ab_0    conda-forge
zope.interface            5.5.2            py39ha30fb19_0    conda-forge
zstd                      1.5.2                hbc0c0cd_6    conda-forge

@mattwthompson
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Arg ... you're in an incompatible state that we weren't able to fully safeguard from. Evaluator 0.3.11 is not meant to work with Toolkit 0.11+; some of the packages were updated but due to quirks of how conda-forge is managed we can easily introduce constraints into new builds but it's harder to update the version constraints on existing builds.

image

You managed to luck into py_blahblah_0 in your environment which is hard to work away from. In most cases the solver will prefer a newer build py_blahblah_1 over one that's easier to find a solution for, but not always. (Notice the different toolkit requirements in these builds.) My guess is mamba install "openff-evaluator >=0.4" -c conda-forge or something similar should fix this up, and if you're shipping an environment YAML I'd recommend including that constraint there as well. Totally blowing up the environment may or may not work depending how it was set up, not sure.

@davidlmobley
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I can confirm that the recommended mamba install... does the trick. Thanks so much! (Not sure how I had ended up here, as I had conda install evaluator... yesterday before I ran into this problem, but, well, now it's working.

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