AttributeError: Neither Quantity object nor its magnitude has attribute 'unit'. Did you mean: 'units'? in BuildCoordinatesPackmol("")

[MiloszGrabski]

Hi,
I am trying to repeat this tutorial: https://github.com/MobleyLab/drug-computing/blob/f38a4148e9e70238c88fc8110d95b34688f02838/uci-pharmsci/lectures/SMIRNOFF_simulations/mixture_simulations.ipynb

from openff.evaluator.protocols.coordinates import BuildCoordinatesPackmol
from openff.evaluator.substances import Substance, Component, MoleFraction, ExactAmount
from rdkit import Chem
import shutil, os
from openff.toolkit import Molecule
import openmmforcefields

#Number of solute/solvent molecules
Nsolu = 3
Nsolv = 100

#solute names
solute_smiles = ['c1ccccc1', 'c1ccccc1', 'C', 'CCO']
#Solvent names
solvent_smiles = ['C1CCCCC1', 'CCCCO']

    

# Storage for the mixtures we've built
mixtures = []
outdir = 'coordinate_files'
if not os.path.isdir(outdir): os.mkdir(outdir)
    
# Loop and build mixtures
for idx in range( len( solute_smiles) ):
    # Define new mixture
    mixture_build = BuildCoordinatesPackmol("")
    substance = Substance()
    # Add solute and solvent
    substance.add_component(Component(solute_smiles[idx], role=Component.Role.Solute), ExactAmount(Nsolu))
    substance.add_component(Component(solvent_smiles[idx], role=Component.Role.Solvent), ExactAmount(Nsolv))
    #substance.add_component(Component("Cc1ccccc1", role=Component.Role.Solvent), MoleFraction(0.1))
    #substance.add_component(Component("C1CCCCC1", role=Component.Role.Solvent), MoleFraction(0.9))
    # Note you can optionally specify mole fraction instead, or a mix of numbers/mole fractions, etc.
    
    #substance.max_molecules = 150
    mixture_build.substance = substance

    #build
    mixture_build.execute()
    
    # Do file bookkeeping so the output files don't overwrite one another
    outfile = os.path.join(outdir, f'coordinate_file{idx}.pdb')
    shutil.copy( mixture_build.coordinate_file_path, outfile )
    mixture_build.coordinate_file_path = outfile
    
    #Store details
    mixtures.append(mixture_build)

    print(f"finished build {idx}")
    
    
print("Finished building")

But I am getting a following error:

Traceback (most recent call last):
File "/home/xxx/conda/envs/etest/lib/python3.10/site-packages/pint/facets/numpy/quantity.py", line 228, in getattr
return getattr(self._magnitude, item)
AttributeError: 'float' object has no attribute 'unit'

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/mnt/c/Users/xxx/_work/testing/from openmmforcefields.py", line 38, in
mixture_build.execute()
File "/home/xxx/conda/envs/etest/lib/python3.10/site-packages/openff/evaluator/workflow/protocols.py", line 704, in execute
self._execute(directory, available_resources)
File "/home/xxx/conda/envs/etest/lib/python3.10/site-packages/openff/evaluator/protocols/coordinates.py", line 267, in _execute
trajectory, residue_names = packmol.pack_box(
File "/home/xxx/conda/envs/etest/lib/python3.10/site-packages/openff/evaluator/utils/packmol.py", line 667, in pack_box
box_size = _approximate_box_size_by_density(
File "/home/xxx/conda/envs/etest/lib/python3.10/site-packages/openff/evaluator/utils/packmol.py", line 151, in approximate_box_size_by_density
molecule_mass = from_openmm(molecule_mass) / unit.avogadro_constant
File "/home/xxx/conda/envs/etest/lib/python3.10/site-packages/openff/utilities/utilities.py", line 80, in wrapper
return function(*args, **kwargs)
File "/home/xxx/conda/envs/etest/lib/python3.10/site-packages/openff/units/openmm.py", line 170, in from_openmm
openmm_unit = openmm_quantity.unit
File "/home/xxx/conda/envs/etest/lib/python3.10/site-packages/pint/facets/numpy/quantity.py", line 230, in getattr
raise AttributeError(
AttributeError: Neither Quantity object nor its magnitude (78.112362) has attribute 'unit'. Did you mean: 'units'?
(etest) (MD) xxx@xxx-W11X:/mnt/c/Users/xxx/_work/testing$ /home/xxx/conda/envs/etest/bin/python "/mnt/c/Users/xxx/_work/testing/from openmmforcefields.py"
Traceback (most recent call last):
File "/home/xxx/conda/envs/etest/lib/python3.10/site-packages/pint/facets/numpy/quantity.py", line 228, in getattr
return getattr(self._magnitude, item)
AttributeError: 'float' object has no attribute 'unit'

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/mnt/c/Users/xxx/_work/testing/from openmmforcefields.py", line 40, in
mixture_build.execute()
File "/home/xxx/conda/envs/etest/lib/python3.10/site-packages/openff/evaluator/workflow/protocols.py", line 704, in execute
self._execute(directory, available_resources)
File "/home/xxx/conda/envs/etest/lib/python3.10/site-packages/openff/evaluator/protocols/coordinates.py", line 267, in _execute
trajectory, residue_names = packmol.pack_box(
File "/home/xxx/conda/envs/etest/lib/python3.10/site-packages/openff/evaluator/utils/packmol.py", line 667, in pack_box
box_size = _approximate_box_size_by_density(
File "/home/xxx/conda/envs/etest/lib/python3.10/site-packages/openff/evaluator/utils/packmol.py", line 151, in approximate_box_size_by_density
molecule_mass = from_openmm(molecule_mass) / unit.avogadro_constant
File "/home/xxx/conda/envs/etest/lib/python3.10/site-packages/openff/utilities/utilities.py", line 80, in wrapper
return function(*args, **kwargs)
File "/home/xxx/conda/envs/etest/lib/python3.10/site-packages/openff/units/openmm.py", line 170, in from_openmm
openmm_unit = openmm_quantity.unit
File "/home/xxx/conda/envs/etest/lib/python3.10/site-packages/pint/facets/numpy/quantity.py", line 230, in getattr
raise AttributeError(
AttributeError: Neither Quantity object nor its magnitude (78.112362) has attribute 'unit'. Did you mean: 'units'?

[j-wags]

It's likely there's a mismatch in the versions of packages you have installed and the versions that the notebook expects. Could you post the output of running 'mamba list' (or 'conda list' if you're not using mamba yet)?

[MiloszGrabski]

Name Version Build Channel

_libgcc_mutex 0.1 conda_forge conda-forge
_openmp_mutex 4.5 2_gnu conda-forge
alabaster 1.0.0 pyhd8ed1ab_0 conda-forge
amberlite 22.0 pypi_0 pypi
ambertools 22.5 py310hd182041_0 conda-forge
amberutils 21.0 pypi_0 pypi
annotated-types 0.7.0 pyhd8ed1ab_0 conda-forge
anyio 4.3.0 pyhd8ed1ab_0 conda-forge
appdirs 1.4.4 pyh9f0ad1d_0 conda-forge
argon2-cffi 23.1.0 pyhd8ed1ab_0 conda-forge
argon2-cffi-bindings 21.2.0 py310h2372a71_4 conda-forge
arpack 3.7.0 hdefa2d7_2 conda-forge
arrow 1.3.0 pyhd8ed1ab_0 conda-forge
asttokens 2.4.1 pyhd8ed1ab_0 conda-forge
astunparse 1.6.3 pyhd8ed1ab_0 conda-forge
async-lru 2.0.4 pyhd8ed1ab_0 conda-forge
attrs 23.2.0 pyh71513ae_0 conda-forge
aws-c-auth 0.7.22 hf36ad8f_6 conda-forge
aws-c-cal 0.6.15 h816f305_1 conda-forge
aws-c-common 0.9.23 h4ab18f5_0 conda-forge
aws-c-compression 0.2.18 he027950_7 conda-forge
aws-c-event-stream 0.4.2 hb72ac1a_14 conda-forge
aws-c-http 0.8.2 h75ac8c9_3 conda-forge
aws-c-io 0.14.9 hd3d3696_3 conda-forge
aws-c-mqtt 0.10.4 hb0abfc5_7 conda-forge
aws-c-s3 0.5.10 h44b787d_4 conda-forge
aws-c-sdkutils 0.1.16 he027950_3 conda-forge
aws-checksums 0.1.18 he027950_7 conda-forge
aws-crt-cpp 0.26.12 he940a02_1 conda-forge
aws-sdk-cpp 1.11.329 h0f5bab0_6 conda-forge
azure-core-cpp 1.12.0 h830ed8b_0 conda-forge
azure-identity-cpp 1.8.0 hdb0d106_1 conda-forge
azure-storage-blobs-cpp 12.11.0 ha67cba7_1 conda-forge
azure-storage-common-cpp 12.6.0 he3f277c_1 conda-forge
azure-storage-files-datalake-cpp 12.10.0 h29b5301_1 conda-forge
babel 2.14.0 pyhd8ed1ab_0 conda-forge
beautifulsoup4 4.12.3 pyha770c72_0 conda-forge
biopython 1.83 py310h2372a71_0 conda-forge
bleach 6.1.0 pyhd8ed1ab_0 conda-forge
blosc 1.21.5 hc2324a3_1 conda-forge
bokeh 3.5.1 pyhd8ed1ab_0 conda-forge
boost 1.78.0 py310hcb52e73_5 conda-forge
boost-cpp 1.78.0 h2c5509c_4 conda-forge
brotli 1.1.0 hd590300_1 conda-forge
brotli-bin 1.1.0 hd590300_1 conda-forge
brotli-python 1.1.0 py310hc6cd4ac_1 conda-forge
bson 0.5.9 py_0 conda-forge
bzip2 1.0.8 hd590300_5 conda-forge
c-ares 1.28.1 hd590300_0 conda-forge
c-blosc2 2.14.4 hb4ffafa_1 conda-forge
ca-certificates 2024.7.4 hbcca054_0 conda-forge
cached-property 1.5.2 hd8ed1ab_1 conda-forge
cached_property 1.5.2 pyha770c72_1 conda-forge
cachetools 5.3.3 pyhd8ed1ab_0 conda-forge
cairo 1.18.0 h3faef2a_0 conda-forge
cerberus 1.3.5 pyhd8ed1ab_0 conda-forge
certifi 2024.7.4 pyhd8ed1ab_0 conda-forge
cffi 1.16.0 py310h2fee648_0 conda-forge
cftime 1.6.3 py310h261611a_1 conda-forge
chardet 5.2.0 py310hff52083_1 conda-forge
charset-normalizer 3.3.2 pyhd8ed1ab_0 conda-forge
click 8.1.7 unix_pyh707e725_0 conda-forge
cloudpickle 3.0.0 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 0.2.2 pyhd8ed1ab_0 conda-forge
contourpy 1.2.1 py310hd41b1e2_0 conda-forge
cudatoolkit 11.8.0 h4ba93d1_13 conda-forge
cycler 0.12.1 pyhd8ed1ab_0 conda-forge
cython 3.0.10 py310hc6cd4ac_0 conda-forge
cytoolz 0.12.3 py310h2372a71_0 conda-forge
dask 2024.8.0 pyhd8ed1ab_0 conda-forge
dask-core 2024.8.0 pyhd8ed1ab_0 conda-forge
dask-expr 1.1.10 pyhd8ed1ab_0 conda-forge
dask-jobqueue 0.8.5 pyhd8ed1ab_0 conda-forge
debugpy 1.8.1 py310hc6cd4ac_0 conda-forge
decorator 5.1.1 pyhd8ed1ab_0 conda-forge
defusedxml 0.7.1 pyhd8ed1ab_0 conda-forge
distributed 2024.8.0 pyhd8ed1ab_0 conda-forge
docopt 0.6.2 py_1 conda-forge
docutils 0.21.2 pyhd8ed1ab_0 conda-forge
entrypoints 0.4 pyhd8ed1ab_0 conda-forge
exceptiongroup 1.2.0 pyhd8ed1ab_2 conda-forge
executing 2.0.1 pyhd8ed1ab_0 conda-forge
expat 2.6.2 h59595ed_0 conda-forge
fasteners 0.17.3 pyhd8ed1ab_0 conda-forge
fftw 3.3.10 nompi_hf1063bd_109 conda-forge
flexcache 0.3 pyhd8ed1ab_0 conda-forge
flexparser 0.3.1 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 h77eed37_2 conda-forge
fontconfig 2.14.2 h14ed4e7_0 conda-forge
fonts-conda-ecosystem 1 0 conda-forge
fonts-conda-forge 1 0 conda-forge
fonttools 4.53.0 py310hc51659f_0 conda-forge
fqdn 1.5.1 pyhd8ed1ab_0 conda-forge
freetype 2.12.1 h267a509_2 conda-forge
freetype-py 2.3.0 pyhd8ed1ab_0 conda-forge
fsspec 2024.6.1 pyhff2d567_0 conda-forge
future 1.0.0 pyhd8ed1ab_0 conda-forge
gflags 2.2.2 he1b5a44_1004 conda-forge
glog 0.7.1 hbabe93e_0 conda-forge
greenlet 3.0.3 py310hc6cd4ac_0 conda-forge
griddataformats 1.0.2 pyhd8ed1ab_0 conda-forge
gsd 3.3.0 py310h261611a_0 conda-forge
h11 0.14.0 pyhd8ed1ab_0 conda-forge
h2 4.1.0 pyhd8ed1ab_0 conda-forge
h5py 3.11.0 nompi_py310hf054cd7_102 conda-forge
hdf4 4.2.15 h2a13503_7 conda-forge
hdf5 1.14.3 nompi_hdf9ad27_105 conda-forge
hpack 4.0.0 pyh9f0ad1d_0 conda-forge
httpcore 1.0.5 pyhd8ed1ab_0 conda-forge
httpx 0.27.0 pyhd8ed1ab_0 conda-forge
hyperframe 6.0.1 pyhd8ed1ab_0 conda-forge
icu 73.2 h59595ed_0 conda-forge
idna 3.7 pyhd8ed1ab_0 conda-forge
imagesize 1.4.1 pyhd8ed1ab_0 conda-forge
importlib-metadata 7.1.0 pyha770c72_0 conda-forge
importlib-resources 6.4.0 pyhd8ed1ab_0 conda-forge
importlib_metadata 7.1.0 hd8ed1ab_0 conda-forge
importlib_resources 6.4.0 pyhd8ed1ab_0 conda-forge
ipykernel 6.29.3 pyhd33586a_0 conda-forge
ipython 8.18.1 pyh707e725_3 conda-forge
ipywidgets 8.0.4 pypi_0 pypi
isoduration 20.11.0 pyhd8ed1ab_0 conda-forge
jax 0.4.31 pyhd8ed1ab_0 conda-forge
jaxlib 0.4.31 cpu_py310hc699450_0 conda-forge
jedi 0.19.1 pyhd8ed1ab_0 conda-forge
jinja2 3.1.4 pyhd8ed1ab_0 conda-forge
joblib 1.4.2 pyhd8ed1ab_0 conda-forge
json5 0.9.25 pyhd8ed1ab_0 conda-forge
jsonpointer 2.4 py310hff52083_3 conda-forge
jsonschema 4.22.0 pyhd8ed1ab_0 conda-forge
jsonschema-specifications 2023.12.1 pyhd8ed1ab_0 conda-forge
jsonschema-with-format-nongpl 4.22.0 pyhd8ed1ab_0 conda-forge
jupyter 1.0.0 pyhd8ed1ab_10 conda-forge
jupyter-lsp 2.2.5 pyhd8ed1ab_0 conda-forge
jupyter_client 8.6.2 pyhd8ed1ab_0 conda-forge
jupyter_console 6.6.3 pyhd8ed1ab_0 conda-forge
jupyter_core 5.7.2 py310hff52083_0 conda-forge
jupyter_events 0.10.0 pyhd8ed1ab_0 conda-forge
jupyter_server 2.14.1 pyhd8ed1ab_0 conda-forge
jupyter_server_terminals 0.5.3 pyhd8ed1ab_0 conda-forge
jupyterlab 4.2.4 pypi_0 pypi
jupyterlab_pygments 0.3.0 pyhd8ed1ab_1 conda-forge
jupyterlab_server 2.27.2 pyhd8ed1ab_0 conda-forge
jupyterlab_widgets 3.0.11 pyhd8ed1ab_0 conda-forge
keyutils 1.6.1 h166bdaf_0 conda-forge
kiwisolver 1.4.5 py310hd41b1e2_1 conda-forge
krb5 1.21.2 h659d440_0 conda-forge
lcms2 2.16 hb7c19ff_0 conda-forge
ld_impl_linux-64 2.40 hf3520f5_2 conda-forge
lerc 4.0.0 h27087fc_0 conda-forge
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libaec 1.1.3 h59595ed_0 conda-forge
libarrow 16.1.0 h4a673ee_10_cpu conda-forge
libarrow-acero 16.1.0 hac33072_10_cpu conda-forge
libarrow-dataset 16.1.0 hac33072_10_cpu conda-forge
libarrow-substrait 16.1.0 h7e0c224_10_cpu conda-forge
libblas 3.9.0 22_linux64_openblas conda-forge
libbrotlicommon 1.1.0 hd590300_1 conda-forge
libbrotlidec 1.1.0 hd590300_1 conda-forge
libbrotlienc 1.1.0 hd590300_1 conda-forge
libcblas 3.9.0 22_linux64_openblas conda-forge
libcrc32c 1.1.2 h9c3ff4c_0 conda-forge
libcurl 8.8.0 hca28451_0 conda-forge
libdeflate 1.20 hd590300_0 conda-forge
libedit 3.1.20191231 he28a2e2_2 conda-forge
libev 4.33 hd590300_2 conda-forge
libevent 2.1.12 hf998b51_1 conda-forge
libexpat 2.6.2 h59595ed_0 conda-forge
libffi 3.4.2 h7f98852_5 conda-forge
libgcc-ng 13.2.0 h77fa898_7 conda-forge
libgfortran-ng 13.2.0 h69a702a_7 conda-forge
libgfortran5 13.2.0 hca663fb_7 conda-forge
libglib 2.80.2 hf974151_0 conda-forge
libgomp 13.2.0 h77fa898_7 conda-forge
libgoogle-cloud 2.25.0 h2736e30_0 conda-forge
libgoogle-cloud-storage 2.25.0 h3d9a0c8_0 conda-forge
libgrpc 1.62.2 h15f2491_0 conda-forge
libiconv 1.17 hd590300_2 conda-forge
libjpeg-turbo 3.0.0 hd590300_1 conda-forge
liblapack 3.9.0 22_linux64_openblas conda-forge
libllvm14 14.0.6 hcd5def8_4 conda-forge
libnetcdf 4.9.2 nompi_h135f659_114 conda-forge
libnghttp2 1.58.0 h47da74e_1 conda-forge
libnsl 2.0.1 hd590300_0 conda-forge
libopenblas 0.3.27 pthreads_h413a1c8_0 conda-forge
libparquet 16.1.0 h6a7eafb_10_cpu conda-forge
libpng 1.6.43 h2797004_0 conda-forge
libprotobuf 4.25.3 h08a7969_0 conda-forge
libre2-11 2023.09.01 h5a48ba9_2 conda-forge
libsodium 1.0.18 h36c2ea0_1 conda-forge
libsqlite 3.45.3 h2797004_0 conda-forge
libssh2 1.11.0 h0841786_0 conda-forge
libstdcxx-ng 13.2.0 hc0a3c3a_7 conda-forge
libthrift 0.19.0 hb90f79a_1 conda-forge
libtiff 4.6.0 h1dd3fc0_3 conda-forge
libutf8proc 2.8.0 h166bdaf_0 conda-forge
libuuid 2.38.1 h0b41bf4_0 conda-forge
libwebp-base 1.4.0 hd590300_0 conda-forge
libxcb 1.15 h0b41bf4_0 conda-forge
libxcrypt 4.4.36 hd590300_1 conda-forge
libxml2 2.12.7 hc051c1a_1 conda-forge
libxslt 1.1.39 h76b75d6_0 conda-forge
libzip 1.10.1 h2629f0a_3 conda-forge
libzlib 1.3.1 h4ab18f5_1 conda-forge
llvmlite 0.43.0 py310h4c7c693_0 conda-forge
locket 1.0.0 pyhd8ed1ab_0 conda-forge
lxml 5.2.2 py310h6a33d3d_0 conda-forge
lz4 4.3.3 py310h350c4a5_0 conda-forge
lz4-c 1.9.4 hcb278e6_0 conda-forge
lzo 2.10 hd590300_1001 conda-forge
markupsafe 2.1.5 py310h2372a71_0 conda-forge
matplotlib-base 3.8.4 py310hef631a5_2 conda-forge
matplotlib-inline 0.1.7 pyhd8ed1ab_0 conda-forge
mda-xdrlib 0.2.0 pyhd8ed1ab_0 conda-forge
mdanalysis 2.7.0 py310hcc13569_1 conda-forge
mdapackmol 0.1.0 pypi_0 pypi
mdtraj 1.10.0 py310he673748_0 conda-forge
mistune 3.0.2 pyhd8ed1ab_0 conda-forge
ml_dtypes 0.4.0 py310hf9f9076_1 conda-forge
mmpbsa-py 16.0 pypi_0 pypi
mmtf-python 1.1.3 pyhd8ed1ab_0 conda-forge
mordred 1.2.0 pyhe5148d4_0 mordred-descriptor
mpi 1.0 mpich conda-forge
mpich 4.2.2 h4a7f18d_101 conda-forge
mpiplus v0.0.2 pyhd8ed1ab_0 conda-forge
mrcfile 1.5.0 pyhd8ed1ab_0 conda-forge
msgpack-python 1.0.8 py310h25c7140_0 conda-forge
munkres 1.1.4 pyh9f0ad1d_0 conda-forge
nb_conda_kernels 2.5.1 pyh707e725_2 conda-forge
nbclient 0.10.0 pyhd8ed1ab_0 conda-forge
nbconvert 7.16.4 hd8ed1ab_0 conda-forge
nbconvert-core 7.16.4 pyhd8ed1ab_0 conda-forge
nbconvert-pandoc 7.16.4 hd8ed1ab_0 conda-forge
nbformat 5.10.4 pyhd8ed1ab_0 conda-forge
ncurses 6.5 h59595ed_0 conda-forge
nest-asyncio 1.6.0 pyhd8ed1ab_0 conda-forge
netcdf-fortran 4.6.1 nompi_hacb5139_103 conda-forge
netcdf4 1.6.5 nompi_py310h3aa39b3_102 conda-forge
networkx 3.2.1 pyhd8ed1ab_0 conda-forge
nglview 3.1.2 pyh15ce09e_0 conda-forge
nomkl 1.0 h5ca1d4c_0 conda-forge
nose 1.3.7 py_1006 conda-forge
notebook 7.2.0 pyhd8ed1ab_0 conda-forge
notebook-shim 0.2.4 pyhd8ed1ab_0 conda-forge
numba 0.60.0 py310h5dc88bb_0 conda-forge
numexpr 2.10.0 py310h3ea09b0_100 conda-forge
numpy 1.26.4 py310hb13e2d6_0 conda-forge
numpydoc 1.7.0 pyhd8ed1ab_3 conda-forge
ocl-icd 2.3.2 hd590300_1 conda-forge
ocl-icd-system 1.0.0 1 conda-forge
openff-amber-ff-ports 0.0.4 pyhca7485f_0 conda-forge
openff-evaluator 0.3.11 pyhd8ed1ab_0 conda-forge
openff-evaluator-base 0.3.11 pyhd8ed1ab_0 conda-forge
openff-forcefields 2024.04.0 pyhca7485f_0 conda-forge
openff-interchange 0.3.29 pyhd8ed1ab_0 conda-forge
openff-interchange-base 0.3.29 pyhd8ed1ab_0 conda-forge
openff-models 0.1.2 pyhca7485f_0 conda-forge
openff-toolkit 0.16.3 pyhd8ed1ab_0 conda-forge
openff-toolkit-base 0.16.3 pyhd8ed1ab_0 conda-forge
openff-units 0.2.2 pyhca7485f_0 conda-forge
openff-utilities 0.1.12 pyhd8ed1ab_0 conda-forge
openjpeg 2.5.2 h488ebb8_0 conda-forge
openmm 8.1.1 py310h43b6314_1 conda-forge
openmmforcefields 0.12.0 pyhd8ed1ab_0 conda-forge
openmmtools 0.23.1 pyhd8ed1ab_0 conda-forge
openmoltools 0.8.8 pyhd8ed1ab_1 conda-forge
openssl 3.3.1 h4bc722e_2 conda-forge
opt-einsum 3.3.0 hd8ed1ab_2 conda-forge
opt_einsum 3.3.0 pyhc1e730c_2 conda-forge
orc 2.0.1 h17fec99_1 conda-forge
overrides 7.7.0 pyhd8ed1ab_0 conda-forge
packaging 24.0 pyhd8ed1ab_0 conda-forge
packmol 20.14.4 ha36c22a_0 conda-forge
packmol-memgen 1.2.3rc0 pypi_0 pypi
pandas 2.0.0 py310h9b08913_0 conda-forge
pandoc 3.3 ha770c72_0 conda-forge
pandocfilters 1.5.0 pyhd8ed1ab_0 conda-forge
panedr 0.8.0 pyhd8ed1ab_0 conda-forge
parmed 4.2.2 py310hc6cd4ac_1 conda-forge
parso 0.8.4 pyhd8ed1ab_0 conda-forge
partd 1.4.2 pyhd8ed1ab_0 conda-forge
patsy 0.5.6 pyhd8ed1ab_0 conda-forge
pcre2 10.43 hcad00b1_0 conda-forge
pdb4amber 22.0 pypi_0 pypi
pdbfixer 1.9 pyh1a96a4e_0 conda-forge
perl 5.32.1 7_hd590300_perl5 conda-forge
pexpect 4.9.0 pyhd8ed1ab_0 conda-forge
pickleshare 0.7.5 py_1003 conda-forge
pillow 10.3.0 py310hf73ecf8_0 conda-forge
pint 0.23 pyhd8ed1ab_1 conda-forge
pip 24.0 pyhd8ed1ab_0 conda-forge
pixman 0.43.2 h59595ed_0 conda-forge
pkgutil-resolve-name 1.3.10 pyhd8ed1ab_1 conda-forge
platformdirs 4.2.2 pyhd8ed1ab_0 conda-forge
prometheus_client 0.20.0 pyhd8ed1ab_0 conda-forge
prompt-toolkit 3.0.46 pyha770c72_0 conda-forge
prompt_toolkit 3.0.46 hd8ed1ab_0 conda-forge
psutil 5.9.8 py310h2372a71_0 conda-forge
pthread-stubs 0.4 h36c2ea0_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 16.1.0 py310hb7f781d_4 conda-forge
pyarrow-core 16.1.0 py310h46b3431_4_cpu conda-forge
pyarrow-hotfix 0.6 pyhd8ed1ab_0 conda-forge
pycairo 1.26.0 py310hda9f760_0 conda-forge
pycparser 2.22 pyhd8ed1ab_0 conda-forge
pydantic 1.10.17 py310h5b4e0ec_0 conda-forge
pydantic-core 2.18.4 py310he421c4c_0 conda-forge
pyedr 0.8.0 pyhd8ed1ab_0 conda-forge
pygments 2.18.0 pyhd8ed1ab_0 conda-forge
pymbar 4.0.3 hff52083_1 conda-forge
pymbar-core 4.0.3 py310h1f7b6fc_1 conda-forge
pyparsing 3.1.2 pyhd8ed1ab_0 conda-forge
pypdb 2.4 pypi_0 pypi
pysocks 1.7.1 pyha2e5f31_6 conda-forge
pytables 3.9.2 py310hd76cd5d_2 conda-forge
python 3.10.14 hd12c33a_0_cpython conda-forge
python-constraint 1.4.0 py_0 conda-forge
python-dateutil 2.9.0 pyhd8ed1ab_0 conda-forge
python-fastjsonschema 2.19.1 pyhd8ed1ab_0 conda-forge
python-json-logger 2.0.7 pyhd8ed1ab_0 conda-forge
python-tzdata 2024.1 pyhd8ed1ab_0 conda-forge
python_abi 3.10 4_cp310 conda-forge
pytng 0.3.1 py310hd4cde90_2 conda-forge
pytraj 2.0.6 pypi_0 pypi
pytz 2024.1 pyhd8ed1ab_0 conda-forge
pyyaml 6.0.1 py310h2372a71_1 conda-forge
pyzmq 26.0.3 py310h6883aea_0 conda-forge
qtconsole-base 5.5.2 pyha770c72_0 conda-forge
qtpy 2.4.1 pyhd8ed1ab_0 conda-forge
rdkit 2023.03.3 py310h399bcf7_0 conda-forge
re2 2023.09.01 h7f4b329_2 conda-forge
readline 8.2 h8228510_1 conda-forge
referencing 0.35.1 pyhd8ed1ab_0 conda-forge
reportlab 4.1.0 py310h2372a71_0 conda-forge
requests 2.32.3 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 0.18.1 py310he421c4c_0 conda-forge
s2n 1.4.16 he19d79f_0 conda-forge
sander 22.0 pypi_0 pypi
scikit-learn 1.5.0 py310h981052a_1 conda-forge
scipy 1.13.1 py310h93e2701_0 conda-forge
seaborn 0.13.2 hd8ed1ab_2 conda-forge
seaborn-base 0.13.2 pyhd8ed1ab_2 conda-forge
send2trash 1.8.3 pyh0d859eb_0 conda-forge
setuptools 70.0.0 pyhd8ed1ab_0 conda-forge
six 1.16.0 pyh6c4a22f_0 conda-forge
smirnoff99frosst 1.1.0 pyh44b312d_0 conda-forge
snappy 1.2.0 hdb0a2a9_1 conda-forge
sniffio 1.3.1 pyhd8ed1ab_0 conda-forge
snowballstemmer 2.2.0 pyhd8ed1ab_0 conda-forge
sortedcontainers 2.4.0 pyhd8ed1ab_0 conda-forge
soupsieve 2.5 pyhd8ed1ab_1 conda-forge
sphinx 8.0.2 pyhd8ed1ab_0 conda-forge
sphinxcontrib-applehelp 2.0.0 pyhd8ed1ab_0 conda-forge
sphinxcontrib-devhelp 2.0.0 pyhd8ed1ab_0 conda-forge
sphinxcontrib-htmlhelp 2.1.0 pyhd8ed1ab_0 conda-forge
sphinxcontrib-jsmath 1.0.1 pyhd8ed1ab_0 conda-forge
sphinxcontrib-qthelp 2.0.0 pyhd8ed1ab_0 conda-forge
sphinxcontrib-serializinghtml 1.1.10 pyhd8ed1ab_0 conda-forge
sqlalchemy 2.0.30 py310hc51659f_0 conda-forge
stack_data 0.6.2 pyhd8ed1ab_0 conda-forge
statsmodels 0.14.2 py310h261611a_0 conda-forge
tabulate 0.9.0 pyhd8ed1ab_1 conda-forge
tblib 3.0.0 pyhd8ed1ab_0 conda-forge
terminado 0.18.1 pyh0d859eb_0 conda-forge
threadpoolctl 3.5.0 pyhc1e730c_0 conda-forge
tidynamics 1.1.2 pyhd8ed1ab_0 conda-forge
tinycss2 1.3.0 pyhd8ed1ab_0 conda-forge
tinydb 4.8.0 pyhd8ed1ab_0 conda-forge
tk 8.6.13 noxft_h4845f30_101 conda-forge
tomli 2.0.1 pyhd8ed1ab_0 conda-forge
toolz 0.12.1 pyhd8ed1ab_0 conda-forge
tornado 6.4 py310h2372a71_0 conda-forge
tqdm 4.66.4 pyhd8ed1ab_0 conda-forge
traitlets 5.14.3 pyhd8ed1ab_0 conda-forge
types-python-dateutil 2.9.0.20240316 pyhd8ed1ab_0 conda-forge
typing-extensions 4.12.1 hd8ed1ab_0 conda-forge
typing_extensions 4.12.1 pyha770c72_0 conda-forge
typing_utils 0.1.0 pyhd8ed1ab_0 conda-forge
tzdata 2024a h0c530f3_0 conda-forge
uncertainties 3.2.2 pyhd8ed1ab_1 conda-forge
unicodedata2 15.1.0 py310h2372a71_0 conda-forge
uri-template 1.3.0 pyhd8ed1ab_0 conda-forge
urllib3 2.2.1 pyhd8ed1ab_0 conda-forge
validators 0.28.3 pyhd8ed1ab_0 conda-forge
wcwidth 0.2.13 pyhd8ed1ab_0 conda-forge
webcolors 24.6.0 pyhd8ed1ab_0 conda-forge
webencodings 0.5.1 pyhd8ed1ab_2 conda-forge
websocket-client 1.8.0 pyhd8ed1ab_0 conda-forge
wheel 0.43.0 pyhd8ed1ab_1 conda-forge
widgetsnbextension 4.0.11 pyhd8ed1ab_0 conda-forge
xmltodict 0.13.0 pyhd8ed1ab_0 conda-forge
xorg-kbproto 1.0.7 h7f98852_1002 conda-forge
xorg-libice 1.1.1 hd590300_0 conda-forge
xorg-libsm 1.2.4 h7391055_0 conda-forge
xorg-libx11 1.8.9 h8ee46fc_0 conda-forge
xorg-libxau 1.0.11 hd590300_0 conda-forge
xorg-libxdmcp 1.1.3 h7f98852_0 conda-forge
xorg-libxext 1.3.4 h0b41bf4_2 conda-forge
xorg-libxrender 0.9.11 hd590300_0 conda-forge
xorg-libxt 1.3.0 hd590300_1 conda-forge
xorg-renderproto 0.11.1 h7f98852_1002 conda-forge
xorg-xextproto 7.3.0 h0b41bf4_1003 conda-forge
xorg-xproto 7.0.31 h7f98852_1007 conda-forge
xyzservices 2024.6.0 pyhd8ed1ab_0 conda-forge
xz 5.2.6 h166bdaf_0 conda-forge
yaml 0.2.5 h7f98852_2 conda-forge
yank 0.25.2 pyhd8ed1ab_0 conda-forge
zeromq 4.3.5 h75354e8_4 conda-forge
zict 3.0.0 pyhd8ed1ab_0 conda-forge
zipp 3.17.0 pyhd8ed1ab_0 conda-forge
zlib 1.3.1 h4ab18f5_1 conda-forge
zlib-ng 2.0.7 h0b41bf4_0 conda-forge
zstd 1.5.6 ha6fb4c9_0 conda-forge

[j-wags]

I think the issue is arising from using an older version of evaluator - You'll want to use openff-evaluator 0.4

mamba install -c conda-forge openff-evaluator=0.4

[j-wags]

Ah, and it turns out there had been a build issue with openff-evaluator 0.4.9, which was intended to improve some environment resolution issues. We caught that today and just got the new package out. So that may solve some of your packaging headaches/reduce the factors that lead to weird environment resolution.