BespokeFit appears to ignore --qc-compute-n-cores with XTB

[Yoshanuikabundi]

Description and Reproduction

micromamba run -n bespokefit openff-bespoke executor run    \
    --smiles "CCCCCC(=O)O"                                  \
    --force-field "openff-2.1.0.offxml"                     \
    --output-force-field "bespokefit-hexanoic-acid.offxml"  \
    --target-torsion "[#6X4:1]-[#6X3:2]=[#8X1+0]"           \
    --workflow "default"                                    \
    --qc-compute-n-cores 4                                  \
    --n-fragmenter-workers 1                                \
    --n-qc-compute-workers 1                                \
    --n-optimizer-workers 1                                 \
    --default-qc-spec xtb gfn2xtb none

This produces 24 threads on my 12 core/24 thread CPU during the QC step, and 1 thread on all other steps. I expect it to produce only 4 during QC, and 1 in other steps.

Software versions

• Which operating system and version are you using? Latest Arch, BespokeFit 0.2.3
• How did you install BespokeFit? micromamba create -n bespokefit bespokefit xtb-python
• Are you using Apple Silicon? If so, are you running BespokeFit in Rosetta (osx-64) or natively (osx-arm64)? Using AMD64
• What is the output of running conda list?

Output of conda list

List of packages in environment: "/home/joshmitchell/micromamba/envs/bespokefit"
Name                           Version          Build                    Channel

────────────────────────────────────────────────────────────────────────────────────────

_libgcc_mutex                  0.1              conda_forge              conda-forge

_openmp_mutex                  4.5              2_gnu                    conda-forge

ambertools                     23.3             py311h9fea076_6          conda-forge

amqp                           5.2.0            pyhd8ed1ab_1             conda-forge

anyio                          4.2.0            pyhd8ed1ab_0             conda-forge

argcomplete                    3.2.2            pyhd8ed1ab_0             conda-forge

argon2-cffi                    23.1.0           pyhd8ed1ab_0             conda-forge

argon2-cffi-bindings           21.2.0           py311h459d7ec_4          conda-forge

arpack                         3.8.0            nompi_h0baa96a_101       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

async-timeout                  4.0.3            pyhd8ed1ab_0             conda-forge

attrs                          23.2.0           pyh71513ae_0             conda-forge

aws-c-auth                     0.7.15           h70caa3e_0               conda-forge

aws-c-cal                      0.6.9            h14ec70c_3               conda-forge

aws-c-common                   0.9.12           hd590300_0               conda-forge

aws-c-compression              0.2.17           h572eabf_8               conda-forge

aws-c-event-stream             0.4.1            h17cd1f3_5               conda-forge

aws-c-http                     0.8.0            hc6da83f_5               conda-forge

aws-c-io                       0.14.3           h3c8c088_1               conda-forge

aws-c-mqtt                     0.10.1           h0ef3971_3               conda-forge

aws-c-s3                       0.5.0            h1b46bed_2               conda-forge

aws-c-sdkutils                 0.1.14           h572eabf_0               conda-forge

aws-checksums                  0.1.17           h572eabf_7               conda-forge

aws-crt-cpp                    0.26.1           h33f84b2_9               conda-forge

aws-sdk-cpp                    1.11.242         h65f022c_0               conda-forge

babel                          2.14.0           pyhd8ed1ab_0             conda-forge

backports.zoneinfo             0.2.1            py311h38be061_8          conda-forge

basis_set_exchange             0.9.1            pyhd8ed1ab_0             conda-forge

beautifulsoup4                 4.12.3           pyha770c72_0             conda-forge

billiard                       4.2.0            py311h459d7ec_0          conda-forge

bleach                         6.1.0            pyhd8ed1ab_0             conda-forge

blosc                          1.21.5           h0f2a231_0               conda-forge

brotli                         1.1.0            hd590300_1               conda-forge

brotli-bin                     1.1.0            hd590300_1               conda-forge

brotli-python                  1.1.0            py311hb755f60_1          conda-forge

bson                           0.5.9            py_0                     conda-forge

bzip2                          1.0.8            hd590300_5               conda-forge

c-ares                         1.26.0           hd590300_0               conda-forge

c-blosc2                       2.13.2           hb4ffafa_0               conda-forge

ca-certificates                2024.2.2         hbcca054_0               conda-forge

cached-property                1.5.2            hd8ed1ab_1               conda-forge

cached_property                1.5.2            pyha770c72_1             conda-forge

cachetools                     5.3.2            pyhd8ed1ab_0             conda-forge

cairo                          1.18.0           h3faef2a_0               conda-forge

celery                         5.3.5            pyhd8ed1ab_0             conda-forge

certifi                        2024.2.2         pyhd8ed1ab_0             conda-forge

cffi                           1.16.0           py311hb3a22ac_0          conda-forge

chardet                        5.2.0            py311h38be061_1          conda-forge

charset-normalizer             3.3.2            pyhd8ed1ab_0             conda-forge

chemper                        1.0.1            pyhd8ed1ab_0             conda-forge

click                          8.1.7            unix_pyh707e725_0        conda-forge

click-didyoumean               0.3.0            pyhd8ed1ab_0             conda-forge

click-option-group             0.5.6            pyhd8ed1ab_0             conda-forge

click-plugins                  1.1.1            py_0                     conda-forge

click-repl                     0.3.0            pyhd8ed1ab_0             conda-forge

colorama                       0.4.6            pyhd8ed1ab_0             conda-forge

comm                           0.2.1            pyhd8ed1ab_0             conda-forge

contourpy                      1.2.0            py311h9547e67_0          conda-forge

cudatoolkit                    11.8.0           h4ba93d1_13              conda-forge

cycler                         0.12.1           pyhd8ed1ab_0             conda-forge

debugpy                        1.8.1            py311hb755f60_0          conda-forge

decorator                      5.1.1            pyhd8ed1ab_0             conda-forge

defusedxml                     0.7.1            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                          2.5.0            hcb278e6_1               conda-forge

fastapi                        0.86.0           pyhd8ed1ab_0             conda-forge

fftw                           3.3.10           nompi_hc118613_108       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_1               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                      4.49.0           py311h459d7ec_0          conda-forge

forcebalance                   1.9.6            py311h92ebd52_1          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

future                         0.18.3           pyhd8ed1ab_0             conda-forge

geometric                      1.0              pyhd8ed1ab_1             conda-forge

gettext                        0.21.1           h27087fc_0               conda-forge

gflags                         2.2.2            he1b5a44_1004            conda-forge

glog                           0.6.0            h6f12383_0               conda-forge

greenlet                       3.0.3            py311hb755f60_0          conda-forge

h11                            0.14.0           pyhd8ed1ab_0             conda-forge

h2                             4.1.0            pyhd8ed1ab_0             conda-forge

h5py                           3.10.0           nompi_py311hebc2b07_101  conda-forge

hdf4                           4.2.15           h2a13503_7               conda-forge

hdf5                           1.14.3           nompi_h4f84152_100       conda-forge

hpack                          4.0.0            pyh9f0ad1d_0             conda-forge

httpcore                       1.0.3            pyhd8ed1ab_0             conda-forge

httpx                          0.26.0           pyhd8ed1ab_0             conda-forge

hyperframe                     6.0.1            pyhd8ed1ab_0             conda-forge

icu                            73.2             h59595ed_0               conda-forge

idna                           3.6              pyhd8ed1ab_0             conda-forge

importlib-metadata             7.0.1            pyha770c72_0             conda-forge

importlib_metadata             7.0.1            hd8ed1ab_0               conda-forge

importlib_resources            6.1.1            pyhd8ed1ab_0             conda-forge

ipykernel                      6.29.2           pyhd33586a_0             conda-forge

ipython                        8.21.0           pyh707e725_0             conda-forge

ipywidgets                     8.1.2            pyhd8ed1ab_0             conda-forge

isoduration                    20.11.0          pyhd8ed1ab_0             conda-forge

jedi                           0.19.1           pyhd8ed1ab_0             conda-forge

jinja2                         3.1.3            pyhd8ed1ab_0             conda-forge

joblib                         1.3.2            pyhd8ed1ab_0             conda-forge

json5                          0.9.14           pyhd8ed1ab_0             conda-forge

jsonpointer                    2.4              py311h38be061_3          conda-forge

jsonschema                     4.21.1           pyhd8ed1ab_0             conda-forge

jsonschema-specifications      2023.12.1        pyhd8ed1ab_0             conda-forge

jsonschema-with-format-nongpl  4.21.1           pyhd8ed1ab_0             conda-forge

jupyter-lsp                    2.2.2            pyhd8ed1ab_0             conda-forge

jupyter_client                 8.6.0            pyhd8ed1ab_0             conda-forge

jupyter_core                   5.7.1            py311h38be061_0          conda-forge

jupyter_events                 0.9.0            pyhd8ed1ab_0             conda-forge

jupyter_server                 2.12.5           pyhd8ed1ab_0             conda-forge

jupyter_server_terminals       0.5.2            pyhd8ed1ab_0             conda-forge

jupyterlab                     4.1.1            pyhd8ed1ab_0             conda-forge

jupyterlab_pygments            0.3.0            pyhd8ed1ab_1             conda-forge

jupyterlab_server              2.25.3           pyhd8ed1ab_0             conda-forge

jupyterlab_widgets             3.0.10           pyhd8ed1ab_0             conda-forge

keyutils                       1.6.1            h166bdaf_0               conda-forge

kiwisolver                     1.4.5            py311h9547e67_1          conda-forge

kombu                          5.3.3            py311h38be061_0          conda-forge

krb5                           1.21.2           h659d440_0               conda-forge

lcms2                          2.16             hb7c19ff_0               conda-forge

ld_impl_linux-64               2.40             h41732ed_0               conda-forge

lerc                           4.0.0            h27087fc_0               conda-forge

libabseil                      20230802.1       cxx17_h59595ed_0         conda-forge

libaec                         1.1.2            h59595ed_1               conda-forge

libarrow                       15.0.0           he2c5238_2_cpu           conda-forge

libarrow-acero                 15.0.0           h59595ed_2_cpu           conda-forge

libarrow-dataset               15.0.0           h59595ed_2_cpu           conda-forge

libarrow-flight                15.0.0           hdc44a87_2_cpu           conda-forge

libarrow-flight-sql            15.0.0           hfbc7f12_2_cpu           conda-forge

libarrow-gandiva               15.0.0           hacb8726_2_cpu           conda-forge

libarrow-substrait             15.0.0           hfbc7f12_2_cpu           conda-forge

libblas                        3.9.0            21_linux64_openblas      conda-forge

libboost                       1.82.0           h6fcfa73_6               conda-forge

libboost-python                1.82.0           py311h92ebd52_6          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            21_linux64_openblas      conda-forge

libcrc32c                      1.1.2            h9c3ff4c_0               conda-forge

libcurl                        8.5.0            hca28451_0               conda-forge

libdeflate                     1.19             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                       2.5.0            hcb278e6_1               conda-forge

libffi                         3.4.2            h7f98852_5               conda-forge

libgcc-ng                      13.2.0           h807b86a_5               conda-forge

libgfortran-ng                 13.2.0           h69a702a_5               conda-forge

libgfortran5                   13.2.0           ha4646dd_5               conda-forge

libglib                        2.78.3           h783c2da_0               conda-forge

libgomp                        13.2.0           h807b86a_5               conda-forge

libgoogle-cloud                2.12.0           hef10d8f_5               conda-forge

libgrpc                        1.60.1           h74775cd_0               conda-forge

libiconv                       1.17             hd590300_2               conda-forge

libjpeg-turbo                  3.0.0            hd590300_1               conda-forge

liblapack                      3.9.0            21_linux64_openblas      conda-forge

libllvm15                      15.0.7           hb3ce162_4               conda-forge

libnetcdf                      4.9.2            nompi_h9612171_113       conda-forge

libnghttp2                     1.58.0           h47da74e_1               conda-forge

libnl                          3.9.0            hd590300_0               conda-forge

libnsl                         2.0.1            hd590300_0               conda-forge

libnuma                        2.0.16           h0b41bf4_1               conda-forge

libopenblas                    0.3.26           pthreads_h413a1c8_0      conda-forge

libparquet                     15.0.0           h352af49_2_cpu           conda-forge

libpng                         1.6.42           h2797004_0               conda-forge

libprotobuf                    4.25.1           hf27288f_1               conda-forge

libre2-11                      2023.06.02       h7a70373_0               conda-forge

libsodium                      1.0.18           h36c2ea0_1               conda-forge

libsqlite                      3.45.1           h2797004_0               conda-forge

libssh2                        1.11.0           h0841786_0               conda-forge

libstdcxx-ng                   13.2.0           h7e041cc_5               conda-forge

libthrift                      0.19.0           hb90f79a_1               conda-forge

libtiff                        4.6.0            ha9c0a0a_2               conda-forge

libutf8proc                    2.8.0            h166bdaf_0               conda-forge

libuuid                        2.38.1           h0b41bf4_0               conda-forge

libwebp-base                   1.3.2            hd590300_0               conda-forge

libxcb                         1.15             h0b41bf4_0               conda-forge

libxcrypt                      4.4.36           hd590300_1               conda-forge

libxml2                        2.12.5           h232c23b_0               conda-forge

libxslt                        1.1.39           h76b75d6_0               conda-forge

libzip                         1.10.1           h2629f0a_3               conda-forge

libzlib                        1.2.13           hd590300_5               conda-forge

lxml                           5.1.0            py311h9691dec_0          conda-forge

lz4-c                          1.9.4            hcb278e6_0               conda-forge

lzo                            2.10             h516909a_1000            conda-forge

markdown-it-py                 3.0.0            pyhd8ed1ab_0             conda-forge

markupsafe                     2.1.5            py311h459d7ec_0          conda-forge

matplotlib-base                3.8.3            py311h54ef318_0          conda-forge

matplotlib-inline              0.1.6            pyhd8ed1ab_0             conda-forge

mctc-lib                       0.3.1            h74f4db8_0               conda-forge

mda-xdrlib                     0.2.0            pyhd8ed1ab_0             conda-forge

mdtraj                         1.9.9            py311h90fe790_1          conda-forge

mdurl                          0.1.2            pyhd8ed1ab_0             conda-forge

mistune                        3.0.2            pyhd8ed1ab_0             conda-forge

msgpack-python                 1.0.7            py311h9547e67_0          conda-forge

munkres                        1.1.4            pyh9f0ad1d_0             conda-forge

nbclient                       0.8.0            pyhd8ed1ab_0             conda-forge

nbconvert-core                 7.16.0           pyhd8ed1ab_0             conda-forge

nbformat                       5.9.2            pyhd8ed1ab_0             conda-forge

ncurses                        6.4              h59595ed_2               conda-forge

nest-asyncio                   1.6.0            pyhd8ed1ab_0             conda-forge

netcdf-fortran                 4.6.1            nompi_hacb5139_103       conda-forge

networkx                       3.2.1            pyhd8ed1ab_0             conda-forge

nglview                        3.1.1            pyh15ce09e_0             conda-forge

nomkl                          1.0              h5ca1d4c_0               conda-forge

notebook                       7.1.0            pyhd8ed1ab_0             conda-forge

notebook-shim                  0.2.4            pyhd8ed1ab_0             conda-forge

numexpr                        2.9.0            py311h039bad6_100        conda-forge

numpy                          1.26.4           py311h64a7726_0          conda-forge

ocl-icd                        2.3.2            hd590300_0               conda-forge

ocl-icd-system                 1.0.0            1                        conda-forge

openff-amber-ff-ports          0.0.4            pyhca7485f_0             conda-forge

openff-bespokefit              0.2.3            pyhd8ed1ab_1             conda-forge

openff-forcefields             2024.01.0        pyhca7485f_0             conda-forge

openff-fragmenter-base         0.2.1            pyhd8ed1ab_0             conda-forge

openff-interchange             0.3.18           pyhd8ed1ab_0             conda-forge

openff-interchange-base        0.3.18           pyhd8ed1ab_0             conda-forge

openff-models                  0.1.2            pyhca7485f_0             conda-forge

openff-qcsubmit                0.5.0            pyhd8ed1ab_0             conda-forge

openff-toolkit                 0.14.5           pyhd8ed1ab_1             conda-forge

openff-toolkit-base            0.14.5           pyhd8ed1ab_1             conda-forge

openff-units                   0.2.1            pyh1a96a4e_0             conda-forge

openff-utilities               0.1.12           pyhd8ed1ab_0             conda-forge

openjpeg                       2.5.0            h488ebb8_3               conda-forge

openmm                         8.1.1            py311h6d2dbb8_1          conda-forge

openssl                        3.2.1            hd590300_0               conda-forge

orc                            1.9.2            h7829240_1               conda-forge

overrides                      7.7.0            pyhd8ed1ab_0             conda-forge

packaging                      23.2             pyhd8ed1ab_0             conda-forge

packmol                        20.010           h86c2bf4_0               conda-forge

pandas                         2.2.0            py311h320fe9a_0          conda-forge

pandocfilters                  1.5.0            pyhd8ed1ab_0             conda-forge

panedr                         0.8.0            pyhd8ed1ab_0             conda-forge

parmed                         4.2.2            py311hb755f60_1          conda-forge

parso                          0.8.3            pyhd8ed1ab_0             conda-forge

pcre2                          10.42            hcad00b1_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                         10.2.0           py311ha6c5da5_0          conda-forge

pint                           0.21             pyhd8ed1ab_0             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                   4.2.0            pyhd8ed1ab_0             conda-forge

plotly                         5.19.0           pyhd8ed1ab_0             conda-forge

prometheus_client              0.20.0           pyhd8ed1ab_0             conda-forge

prompt-toolkit                 3.0.42           pyha770c72_0             conda-forge

prompt_toolkit                 3.0.42           hd8ed1ab_0               conda-forge

psutil                         5.9.8            py311h459d7ec_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                        15.0.0           py311h39c9aba_2_cpu      conda-forge

pycairo                        1.26.0           py311h8feb60e_0          conda-forge

pycparser                      2.21             pyhd8ed1ab_0             conda-forge

pydantic                       1.10.13          py311h459d7ec_1          conda-forge

pyedr                          0.8.0            pyhd8ed1ab_0             conda-forge

pygments                       2.17.2           pyhd8ed1ab_0             conda-forge

pymbar                         3.1.1            py311h4c7f6c3_2          conda-forge

pyparsing                      3.1.1            pyhd8ed1ab_0             conda-forge

pysocks                        1.7.1            pyha2e5f31_6             conda-forge

pytables                       3.9.2            py311h10c7f7f_1          conda-forge

python                         3.11.8           hab00c5b_0_cpython       conda-forge

python-constraint              1.4.0            py_0                     conda-forge

python-dateutil                2.8.2            pyhd8ed1ab_0             conda-forge

python-fastjsonschema          2.19.1           pyhd8ed1ab_0             conda-forge

python-json-logger             2.0.7            pyhd8ed1ab_0             conda-forge

python-tzdata                  2024.1           pyhd8ed1ab_0             conda-forge

python_abi                     3.11             4_cp311                  conda-forge

pytz                           2024.1           pyhd8ed1ab_0             conda-forge

pyyaml                         6.0.1            py311h459d7ec_1          conda-forge

pyzmq                          25.1.2           py311h34ded2d_0          conda-forge

qcelemental                    0.27.1           pyhd8ed1ab_0             conda-forge

qcengine                       0.29.0           pyhd8ed1ab_0             conda-forge

qcportal                       0.15.8           pyhd8ed1ab_0             conda-forge

rdkit                          2023.09.5        py311h4c2f14b_0          conda-forge

rdma-core                      50.0             hd3aeb46_0               conda-forge

re2                            2023.06.02       h2873b5e_0               conda-forge

readline                       8.2              h8228510_1               conda-forge

redis-py                       5.0.1            pyhd8ed1ab_0             conda-forge

redis-server                   7.2.4            h06160fa_0               conda-forge

referencing                    0.33.0           pyhd8ed1ab_0             conda-forge

regex                          2023.12.25       py311h459d7ec_0          conda-forge

reportlab                      4.1.0            py311h459d7ec_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

rich                           13.7.0           pyhd8ed1ab_0             conda-forge

rlpycairo                      0.2.0            pyhd8ed1ab_0             conda-forge

rpds-py                        0.18.0           py311h46250e7_0          conda-forge

s2n                            1.4.3            h06160fa_0               conda-forge

scipy                          1.12.0           py311h64a7726_2          conda-forge

send2trash                     1.8.2            pyh41d4057_0             conda-forge

setuptools                     69.0.3           pyhd8ed1ab_0             conda-forge

six                            1.16.0           pyh6c4a22f_0             conda-forge

smirnoff99frosst               1.1.0            pyh44b312d_0             conda-forge

snappy                         1.1.10           h9fff704_0               conda-forge

sniffio                        1.3.0            pyhd8ed1ab_0             conda-forge

soupsieve                      2.5              pyhd8ed1ab_1             conda-forge

sqlalchemy                     2.0.27           py311h459d7ec_0          conda-forge

stack_data                     0.6.2            pyhd8ed1ab_0             conda-forge

starlette                      0.20.4           pyhd8ed1ab_1             conda-forge

tenacity                       8.2.3            pyhd8ed1ab_0             conda-forge

terminado                      0.18.0           pyh0d859eb_0             conda-forge

tinycss2                       1.2.1            pyhd8ed1ab_0             conda-forge

tk                             8.6.13           noxft_h4845f30_101       conda-forge

tomli                          2.0.1            pyhd8ed1ab_0             conda-forge

tornado                        6.3.3            py311h459d7ec_1          conda-forge

torsiondrive                   1.1.0            pyhd8ed1ab_0             conda-forge

tqdm                           4.66.2           pyhd8ed1ab_0             conda-forge

traitlets                      5.14.1           pyhd8ed1ab_0             conda-forge

types-python-dateutil          2.8.19.20240106  pyhd8ed1ab_0             conda-forge

typing-extensions              4.9.0            hd8ed1ab_0               conda-forge

typing_extensions              4.9.0            pyha770c72_0             conda-forge

typing_utils                   0.1.0            pyhd8ed1ab_0             conda-forge

tzdata                         2024a            h0c530f3_0               conda-forge

ucx                            1.15.0           h75e419f_3               conda-forge

unidecode                      1.3.8            pyhd8ed1ab_0             conda-forge

uri-template                   1.3.0            pyhd8ed1ab_0             conda-forge

urllib3                        2.2.1            pyhd8ed1ab_0             conda-forge

uvicorn                        0.27.1           py311h38be061_0          conda-forge

vine                           5.1.0            pyhd8ed1ab_0             conda-forge

wcwidth                        0.2.13           pyhd8ed1ab_0             conda-forge

webcolors                      1.13             pyhd8ed1ab_0             conda-forge

webencodings                   0.5.1            pyhd8ed1ab_2             conda-forge

websocket-client               1.7.0            pyhd8ed1ab_0             conda-forge

wheel                          0.42.0           pyhd8ed1ab_0             conda-forge

widgetsnbextension             4.0.10           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                    1.8.7            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

xtb                            6.5.1            h03160e7_1               conda-forge

xtb-python                     22.1             py311h2582759_0          conda-forge

xz                             5.2.6            h166bdaf_0               conda-forge

yaml                           0.2.5            h7f98852_2               conda-forge

zeromq                         4.3.5            h59595ed_0               conda-forge

zipp                           3.17.0           pyhd8ed1ab_0             conda-forge

zlib                           1.2.13           hd590300_5               conda-forge

zlib-ng                        2.0.7            h0b41bf4_0               conda-forge

zstd                           1.5.5            hfc55251_0               conda-forge

[jthorton]

Related to MolSSI/QCEngine#355. Maybe we should add to the docs that setting OMP_NUM_THREADS can help with this?