Comments (6)
davidlmobley
commented on June 11, 2024
1
Actually, no, reopening, I have the same issue with OpenMM 8.
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davidlmobley
commented on June 11, 2024
1
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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davidlmobley
commented on June 11, 2024
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.
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mattwthompson
commented on June 11, 2024
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.
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davidlmobley
commented on June 11, 2024
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
from openff-evaluator.
mattwthompson
commented on June 11, 2024
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.
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.
from openff-evaluator.
Related Issues (20)
- Random halting of estimations (experiments/solvent2.nc) HOT 5
- Solvation free energy calculations failing HOT 10
- Loosen MDTraj constraint HOT 3
- tutorial data and script are outdated HOT 1
- unit bug forcebalance 1.9.4 + evaluator 0.4.1 + toolkit 0.11.4 in tutorial04 HOT 5
- Virtual sites missing from gradient calculations HOT 8
- Remove modules depending on Yank
- OpenMM 8 causing test failures HOT 2
- Star imports misconfigured HOT 1
- FilterBySmirks does not work with isotopes HOT 6
- Remove use of `pkg_resources`
- Pandas 2 breaks things HOT 3
- Tutorial01 HOT 5
- OE_LICENSE HOT 3
- unit HOT 16
- Pint removed upcast_types = [] from pint.compat HOT 3
- openff-evaluator conda installation problems HOT 3
- Update calls to Simulation.MinimizeEnergy to provide tolerance as force, not energy HOT 4
- tutorial04 - No module named 'forcebalance' HOT 1
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