psiresp
psiresp copied to clipboard
Published
20 hours ago •
lilyminium
lilyminium
multiple conformation RESP calculation returns validation error
I am testing psiresp to perform RESP calculation on a molecule with autogenerated conformatons, on a local qcfractal server. If I disable the conformer generation and do single conformation calculation, psiresp runs well. However, when there's multiple conformers, the program raises validation error for ProcedureGETBody.
Expected behavior
I am expecting psiRESP to end normally.
Actual behavior
(psiresp) ombrekala@ombrekala-B760-VH5:~/psiresp4$ /home/ombrekala/mambaforge/envs/psiresp/bin/python /home/ombrekala/psiresp4/resp_calc_multi.py
/home/ombrekala/mambaforge/envs/psiresp/lib/python3.9/site-packages/psiresp/charge.py:282: FutureWarning: `symmetric_atoms_are_equivalent` will be set to False by default for now, as it is a new feature. It will be set to True by default in the future
warnings.warn(
/home/ombrekala/mambaforge/envs/psiresp/lib/python3.9/site-packages/psiresp/charge.py:282: FutureWarning: `symmetric_atoms_are_equivalent` will be set to False by default for now, as it is a new feature. It will be set to True by default in the future
warnings.warn(
generate-conformers: 100%|████████████████████████████████████████████████████████████████████████████████████████████| 1/1 [00:03<00:00, 3.45s/it]
geometry-optimization: 0%| | 0/2 [00:00<?, ?it/s]Traceback (most recent call last):
File "/home/ombrekala/mambaforge/envs/psiresp/lib//python3.9/site-packages/qcfractal/interface/client.py", line 270, in _automodel_request
payload = body_model(**payload)
File "pydantic/main.py", line 342, in pydantic.main.BaseModel.__init__
pydantic.error_wrappers.ValidationError: 2 validation errors for ProcedureGETBody
data -> id -> 0
none is not an allowed value (type=type_error.none.not_allowed)
data -> id
The string [None, '1'] is not a valid 24-character hexadecimal or integer ObjectId! (type=type_error)
During handling of the above exception, another exception occurred:
Traceback (most recent call last):
File "/home/ombrekala/psiresp4/resp_calc_multi.py", line 20, in <module>
job.run(client=client,update_molecules=True)
File "/home/ombrekala/mambaforge/envs/psiresp/lib/python3.9/site-packages/psiresp/job.py", line 218, in run
self.optimize_geometries(client=client)
File "/home/ombrekala/mambaforge/envs/psiresp/lib/python3.9/site-packages/psiresp/job.py", line 147, in optimize_geometries
results = self.qm_optimization_options.run(client=client,
File "/home/ombrekala/mambaforge/envs/psiresp/lib/python3.9/site-packages/psiresp/qm.py", line 209, in run
records = self.add_compute_and_wait(client, qcmols=qcmols, **kwargs)
File "/home/ombrekala/mambaforge/envs/psiresp/lib/python3.9/site-packages/psiresp/qm.py", line 179, in add_compute_and_wait
return self.wait_for_results(client, response_ids=response.ids)
File "/home/ombrekala/mambaforge/envs/psiresp/lib/python3.9/site-packages/psiresp/qm.py", line 427, in wait_for_results
results = wait(client, response_ids=response_ids,
File "/home/ombrekala/mambaforge/envs/psiresp/lib/python3.9/site-packages/psiresp/qm.py", line 467, in wait
results = query(id=response_ids)
File "/home/ombrekala/mambaforge/envs/psiresp/lib//python3.9/site-packages/qcfractal/interface/client.py", line 786, in query_procedures
response = self._automodel_request("procedure", "get", payload, full_return=True)
File "/home/ombrekala/mambaforge/envs/psiresp/lib//python3.9/site-packages/qcfractal/interface/client.py", line 272, in _automodel_request
raise TypeError(str(exc))
TypeError: 2 validation errors for ProcedureGETBody
data -> id -> 0
none is not an allowed value (type=type_error.none.not_allowed)
data -> id
The string [None, '1'] is not a valid 24-character hexadecimal or integer ObjectId! (type=type_error)
geometry-optimization: 0%| | 0/2 [00:20<?, ?it/s]
To Reproduce
I use following script as input
import psiresp
import psi4
from rdkit import Chem
dmso = psiresp.Molecule.from_smiles("CCCCO")
conformersettings = psiresp.ConformerGenerationOptions(n_conformer_pool=5000,n_max_conformers=1)
constraints = psiresp.ChargeConstraintOptions(symmetric_atoms_are_equivalent=True,split_conformers=False)
dmso.conformer_generation_options = conformersettings
dmso.optimize_geometry=True
job = psiresp.Job(molecules=[dmso],charge_constraints=constraints)
from qcfractal import interface as ptl
client = ptl.FractalClient("localhost:7777",verify=False)
job.run(client=client,update_molecules=True)
dmso = job.molecules[0]
print(dmso.charges)
Computing environment:
- Operating system: Linux Ubuntu 23.04
- Python version (3.7, 3.8, 3.9?): 3.9.16
- Version of PsiRESP: 0.4.2
- Output of running
conda list:
# Name Version Build Channel
_libgcc_mutex 0.1 conda_forge conda-forge
_openmp_mutex 4.5 2_gnu conda-forge
abseil-cpp 20220623.0 h8cdb687_6 conda-forge
alembic 1.8.1 py39h06a4308_0 anaconda
amberlite 16.0 pypi_0 pypi
ambertools 20.9 pypi_0 pypi
ambit 0.6 py39h53dec33_2 psi4
anyio 4.0.0 pyhd8ed1ab_0 conda-forge
argon2-cffi 23.1.0 pyhd8ed1ab_0 conda-forge
argon2-cffi-bindings 21.2.0 py39hb9d737c_3 conda-forge
arpack 3.7.0 hc6cf775_2 conda-forge
arrow 1.2.3 pyhd8ed1ab_0 conda-forge
arrow-cpp 11.0.0 ha770c72_5_cpu conda-forge
asttokens 2.4.0 pyhd8ed1ab_0 conda-forge
astunparse 1.6.3 pyhd8ed1ab_0 conda-forge
async-lru 2.0.4 pyhd8ed1ab_0 conda-forge
attrs 22.1.0 py39h06a4308_0 anaconda
aws-c-auth 0.6.24 h84a1944_5 conda-forge
aws-c-cal 0.5.20 hc60faf5_6 conda-forge
aws-c-common 0.8.11 h0b41bf4_0 conda-forge
aws-c-compression 0.2.16 h034cb4b_3 conda-forge
aws-c-event-stream 0.2.18 h75388cd_6 conda-forge
aws-c-http 0.7.4 hf084cc8_2 conda-forge
aws-c-io 0.13.17 h10df833_2 conda-forge
aws-c-mqtt 0.8.6 hc41645a_6 conda-forge
aws-c-s3 0.2.4 h1b8f470_3 conda-forge
aws-c-sdkutils 0.1.7 h034cb4b_3 conda-forge
aws-checksums 0.1.14 h034cb4b_3 conda-forge
aws-crt-cpp 0.19.7 h0073717_7 conda-forge
aws-sdk-cpp 1.10.57 h4707e7a_4 conda-forge
babel 2.12.1 pyhd8ed1ab_1 conda-forge
backcall 0.2.0 pyh9f0ad1d_0 conda-forge
backports 1.0 pyhd8ed1ab_3 conda-forge
backports.functools_lru_cache 1.6.5 pyhd8ed1ab_0 conda-forge
bcrypt 3.2.0 py39h5eee18b_1 anaconda
beautifulsoup4 4.12.2 pyha770c72_0 conda-forge
biopython 1.81 py39h72bdee0_0 conda-forge
blas 1.0 mkl anaconda
bleach 6.0.0 pyhd8ed1ab_0 conda-forge
blosc 1.21.3 hafa529b_0 conda-forge
bokeh 3.2.2 pyhd8ed1ab_0 conda-forge
boost 1.74.0 py39h5472131_5 conda-forge
boost-cpp 1.74.0 h75c5d50_8 conda-forge
bottleneck 1.3.5 py39h7deecbd_0 anaconda
brotli 1.0.9 h5eee18b_7 anaconda
brotli-bin 1.0.9 h5eee18b_7 anaconda
brotlipy 0.7.0 py39h27cfd23_1003 anaconda
bzip2 1.0.8 h7b6447c_0 anaconda
c-ares 1.18.1 h7f8727e_0 anaconda
ca-certificates 2023.7.22 hbcca054_0 conda-forge
cached-property 1.5.2 hd8ed1ab_1 conda-forge
cached_property 1.5.2 pyha770c72_1 conda-forge
cachetools 5.3.1 pyhd8ed1ab_0 conda-forge
cairo 1.16.0 h19f5f5c_2 anaconda
certifi 2023.7.22 pyhd8ed1ab_0 conda-forge
cffi 1.15.1 py39h5eee18b_3 anaconda
cftime 1.6.2 py39h2ae25f5_1 conda-forge
charset-normalizer 2.0.4 pyhd3eb1b0_0 anaconda
chemps2 1.8.11 hbe8a562_0 psi4
click 8.1.7 unix_pyh707e725_0 conda-forge
cloudpickle 2.2.1 pyhd8ed1ab_0 conda-forge
comm 0.1.4 pyhd8ed1ab_0 conda-forge
contourpy 1.0.5 py39hdb19cb5_0 anaconda
cryptography 38.0.4 py39h9ce1e76_0 anaconda
cudatoolkit 11.8.0 h4ba93d1_12 conda-forge
curl 8.1.2 h409715c_0 conda-forge
cycler 0.11.0 pyhd3eb1b0_0 anaconda
cython 3.0.2 py39h3d6467e_0 conda-forge
cytoolz 0.12.2 py39hd1e30aa_0 conda-forge
dask 2023.9.2 pyhd8ed1ab_0 conda-forge
dask-core 2023.9.2 pyhd8ed1ab_0 conda-forge
dask-jobqueue 0.8.2 pyhd8ed1ab_0 conda-forge
debugpy 1.8.0 py39h3d6467e_0 conda-forge
decorator 5.1.1 pyhd8ed1ab_0 conda-forge
defusedxml 0.7.1 pyhd8ed1ab_0 conda-forge
dftd3 3.2.1 h84218bc_2 psi4
distributed 2023.9.2 pyhd8ed1ab_0 conda-forge
dkh 1.2 h173d85e_2 psi4
double-conversion 3.1.5 he6710b0_1 anaconda
entrypoints 0.4 pyhd8ed1ab_0 conda-forge
exceptiongroup 1.1.3 pyhd8ed1ab_0 conda-forge
executing 1.2.0 pyhd8ed1ab_0 conda-forge
expat 2.4.9 h6a678d5_0 anaconda
fasteners 0.17.3 pyhd8ed1ab_0 conda-forge
fftw 3.3.8 nompi_hfc0cae8_1114 conda-forge
flit-core 3.6.0 pyhd3eb1b0_0 anaconda
fontconfig 2.14.0 h8e229c2_0 conda-forge
fonttools 4.25.0 pyhd3eb1b0_0 anaconda
fqdn 1.5.1 pyhd8ed1ab_0 conda-forge
freetype 2.12.1 h4a9f257_0 anaconda
fsspec 2023.9.1 pyh1a96a4e_0 conda-forge
gau2grid 2.0.7 hd18ef5c_0 psi4
gcp 2.0.2 he991be0_2 psi4
gdma 2.2.6 h0e1e685_6 psi4
geometric 1.0 pyhd8ed1ab_1 conda-forge
gflags 2.2.2 he6710b0_0 anaconda
giflib 5.2.1 h5eee18b_1 anaconda
glib 2.69.1 he621ea3_2 anaconda
glog 0.6.0 h6f12383_0 conda-forge
griddataformats 1.0.1 pyhd8ed1ab_0 conda-forge
grpc-cpp 1.51.1 h27aab58_1 conda-forge
gsd 3.1.1 py39h0f8d45d_0 conda-forge
h5py 2.10.0 py39hec9cf62_0 anaconda
hdf4 4.2.15 h9772cbc_5 conda-forge
hdf5 1.10.6 nompi_h3c11f04_101 conda-forge
icu 70.1 h27087fc_0 conda-forge
idna 3.4 py39h06a4308_0 anaconda
importlib-metadata 6.8.0 pyha770c72_0 conda-forge
importlib_metadata 6.8.0 hd8ed1ab_0 conda-forge
importlib_resources 5.2.0 pyhd3eb1b0_1 anaconda
iniconfig 1.1.1 pyhd3eb1b0_0 anaconda
intel-openmp 2021.4.0 h06a4308_3561 anaconda
ipykernel 6.25.2 pyh2140261_0 conda-forge
ipython 8.15.0 pyh0d859eb_0 conda-forge
ipython_genutils 0.2.0 py_1 conda-forge
ipywidgets 7.8.0 pyhd8ed1ab_0 conda-forge
isoduration 20.11.0 pyhd8ed1ab_0 conda-forge
jedi 0.19.0 pyhd8ed1ab_0 conda-forge
jinja2 3.1.2 pyhd8ed1ab_1 conda-forge
joblib 1.3.2 pyhd8ed1ab_0 conda-forge
jpeg 9e h7f8727e_0 anaconda
json5 0.9.14 pyhd8ed1ab_0 conda-forge
jsonpointer 2.4 py39hf3d152e_2 conda-forge
jsonschema 4.17.3 pyhd8ed1ab_0 conda-forge
jsonschema-with-format-nongpl 4.17.3 pyhd8ed1ab_0 conda-forge
jupyter-lsp 2.2.0 pyhd8ed1ab_0 conda-forge
jupyter_client 8.3.1 pyhd8ed1ab_0 conda-forge
jupyter_core 5.3.1 py39hf3d152e_0 conda-forge
jupyter_events 0.6.3 pyhd8ed1ab_1 conda-forge
jupyter_server 2.7.3 pyhd8ed1ab_0 conda-forge
jupyter_server_terminals 0.4.4 pyhd8ed1ab_1 conda-forge
jupyterlab 4.0.6 pyhd8ed1ab_0 conda-forge
jupyterlab_pygments 0.2.2 pyhd8ed1ab_0 conda-forge
jupyterlab_server 2.24.0 pyhd8ed1ab_0 conda-forge
jupyterlab_widgets 1.1.7 pyhd8ed1ab_0 conda-forge
keyutils 1.6.1 h166bdaf_0 conda-forge
kiwisolver 1.4.4 py39h6a678d5_0 anaconda
krb5 1.20.1 h81ceb04_0 conda-forge
lcms2 2.12 h3be6417_0 anaconda
ld_impl_linux-64 2.38 h1181459_1 anaconda
lerc 3.0 h295c915_0 anaconda
libabseil 20220623.0 cxx17_h05df665_6 conda-forge
libarrow 11.0.0 h2ebd325_5_cpu conda-forge
libblas 3.9.0 12_linux64_mkl conda-forge
libbrotlicommon 1.0.9 h5eee18b_7 anaconda
libbrotlidec 1.0.9 h5eee18b_7 anaconda
libbrotlienc 1.0.9 h5eee18b_7 anaconda
libcrc32c 1.1.2 h9c3ff4c_0 conda-forge
libcurl 8.1.2 h409715c_0 conda-forge
libdeflate 1.8 h7f8727e_5 anaconda
libecpint 1.0.7 hfebba4c_0 psi4
libedit 3.1.20221030 h5eee18b_0 anaconda
libev 4.33 h7f8727e_1 anaconda
libevent 2.1.10 h28343ad_4 conda-forge
libffi 3.4.2 h6a678d5_6 anaconda
libgcc-ng 13.2.0 h807b86a_1 conda-forge
libgfortran-ng 7.5.0 ha8ba4b0_17 anaconda
libgfortran4 7.5.0 ha8ba4b0_17 anaconda
libgomp 13.2.0 h807b86a_1 conda-forge
libgoogle-cloud 2.7.0 h21dfe5b_1 conda-forge
libgrpc 1.51.1 h4fad500_1 conda-forge
libiconv 1.17 h166bdaf_0 conda-forge
libint2 2.7.1 h2fe1556_15 psi4
liblapack 3.9.0 12_linux64_mkl conda-forge
libnetcdf 4.7.4 nompi_h56d31a8_107 conda-forge
libnghttp2 1.52.0 h61bc06f_0 conda-forge
libnsl 2.0.0 h7f98852_0 conda-forge
libpng 1.6.37 hbc83047_0 anaconda
libpq 15.2 hb675445_0 conda-forge
libprotobuf 3.21.12 hfc55251_2 conda-forge
libsodium 1.0.18 h36c2ea0_1 conda-forge
libsqlite 3.43.0 h2797004_0 conda-forge
libssh2 1.11.0 h0841786_0 conda-forge
libstdcxx-ng 13.2.0 h7e041cc_1 conda-forge
libthrift 0.18.0 h5e4af38_0 conda-forge
libtiff 4.5.0 h6a678d5_1 anaconda
libutf8proc 2.8.0 h166bdaf_0 conda-forge
libuuid 2.32.1 h7f98852_1000 conda-forge
libwebp 1.2.4 h11a3e52_0 anaconda
libwebp-base 1.2.4 h5eee18b_0 anaconda
libxc 5.1.5 h84b9e52_1 psi4
libxcb 1.15 h7f8727e_0 anaconda
libxml2 2.10.3 hca2bb57_4 conda-forge
libzip 1.10.1 h2629f0a_3 conda-forge
libzlib 1.2.13 hd590300_5 conda-forge
locket 1.0.0 pyhd8ed1ab_0 conda-forge
lz4 4.3.2 py39h724f13c_0 conda-forge
lz4-c 1.9.4 h6a678d5_0 anaconda
lzo 2.10 h516909a_1000 conda-forge
mako 1.2.3 py39h06a4308_0 anaconda
markupsafe 2.1.1 py39h7f8727e_0 anaconda
matplotlib-base 3.6.2 py39h945d387_0 anaconda
matplotlib-inline 0.1.6 pyhd8ed1ab_0 conda-forge
mda-xdrlib 0.2.0 pyhd8ed1ab_0 conda-forge
mdanalysis 2.6.1 py39h26d5377_0 conda-forge
mdtraj 1.9.9 py39h031bd0f_0 conda-forge
mistune 3.0.1 pyhd8ed1ab_0 conda-forge
mkl 2021.4.0 h06a4308_640 anaconda
mkl-service 2.4.0 py39h7f8727e_0 anaconda
mkl_fft 1.3.1 py39hd3c417c_0 anaconda
mkl_random 1.2.2 py39h51133e4_0 anaconda
mmpbsa-py 16.0 pypi_0 pypi
mmtf-python 1.1.3 pyhd8ed1ab_0 conda-forge
mock 5.1.0 pyhd8ed1ab_0 conda-forge
mrcfile 1.4.3 pyhd8ed1ab_0 conda-forge
msgpack-python 1.0.3 py39hd09550d_0 anaconda
munkres 1.1.4 py_0 anaconda
nbclient 0.8.0 pyhd8ed1ab_0 conda-forge
nbconvert-core 7.8.0 pyhd8ed1ab_0 conda-forge
nbformat 5.9.2 pyhd8ed1ab_0 conda-forge
ncurses 6.4 h6a678d5_0 anaconda
nest-asyncio 1.5.6 pyhd8ed1ab_0 conda-forge
netcdf-fortran 4.5.3 nompi_hfef6a68_101 conda-forge
netcdf4 1.5.6 nompi_py39h36800e2_102 conda-forge
networkx 2.8.4 py39h06a4308_0 anaconda
notebook 7.0.3 pyhd8ed1ab_0 conda-forge
notebook-shim 0.2.3 pyhd8ed1ab_0 conda-forge
numexpr 2.8.4 py39he184ba9_0 anaconda
numpy 1.22.3 py39he7a7128_0 anaconda
numpy-base 1.22.3 py39hf524024_0 anaconda
ocl-icd 2.3.1 h7f98852_0 conda-forge
ocl-icd-system 1.0.0 1 conda-forge
openbabel 3.1.1 py39h80c93ca_5 conda-forge
openff-amber-ff-ports 0.0.3 pyh6c4a22f_0 conda-forge
openff-forcefields 2023.08.0 pyh1a96a4e_0 conda-forge
openff-interchange 0.2.3 pyhd8ed1ab_1 conda-forge
openff-interchange-base 0.2.3 pyhd8ed1ab_1 conda-forge
openff-toolkit 0.12.1 pyhd8ed1ab_2 conda-forge
openff-toolkit-base 0.12.1 pyhd8ed1ab_2 conda-forge
openff-units 0.2.1 pyh1a96a4e_0 conda-forge
openff-utilities 0.1.9 pyh1a96a4e_0 conda-forge
openmm 8.0.0 py39h7d85326_1 conda-forge
openssl 3.1.3 hd590300_0 conda-forge
optking 0.2.1 pyhbc12335_1 psi4
orc 1.8.2 hfdbbad2_2 conda-forge
overrides 7.4.0 pyhd8ed1ab_0 conda-forge
packaging 22.0 py39h06a4308_0 anaconda
packmol-memgen 1.1.0rc0 pypi_0 pypi
pandas 1.4.4 py39h6a678d5_0 anaconda
pandocfilters 1.5.0 pyhd8ed1ab_0 conda-forge
panedr 0.7.2 pyhd8ed1ab_0 conda-forge
parmed at20RC5+54.g5702a232fe.dirty pypi_0 pypi
parquet-cpp 1.5.1 2 conda-forge
parso 0.8.3 pyhd8ed1ab_0 conda-forge
partd 1.4.0 pyhd8ed1ab_1 conda-forge
patsy 0.5.3 pyhd8ed1ab_0 conda-forge
pbr 5.11.1 pyhd8ed1ab_0 conda-forge
pcmsolver 1.2.1.1 py39h92d4acf_3 psi4
pcre 8.45 h295c915_0 anaconda
pdb4amber 1.7.dev0 pypi_0 pypi
perl 5.32.1 4_hd590300_perl5 conda-forge
pexpect 4.8.0 pyh1a96a4e_2 conda-forge
pickleshare 0.7.5 py_1003 conda-forge
pillow 9.3.0 py39h6a678d5_2 anaconda
pint 0.21 pyhd8ed1ab_0 conda-forge
pip 22.3.1 py39h06a4308_0 anaconda
pixman 0.40.0 h7f8727e_1 anaconda
pkgutil-resolve-name 1.3.10 pyhd8ed1ab_1 conda-forge
platformdirs 3.1.1 pyhd8ed1ab_0 conda-forge
plotly 5.9.0 py39h06a4308_0 anaconda
pluggy 1.0.0 py39h06a4308_1 anaconda
postgresql 15.2 h3248436_0 conda-forge
prometheus_client 0.17.1 pyhd8ed1ab_0 conda-forge
prompt-toolkit 3.0.39 pyha770c72_0 conda-forge
prompt_toolkit 3.0.39 hd8ed1ab_0 conda-forge
psi4 1.6.1+5b9f6e3 py39h1bd450f_0 psi4
psiresp 0.4.2 pyhd8ed1ab_0 conda-forge
psiresp-base 0.4.2 pyhd8ed1ab_0 conda-forge
psutil 5.9.0 py39h5eee18b_0 anaconda
psycopg2 2.9.3 py39h24a400a_2 conda-forge
ptyprocess 0.7.0 pyhd3deb0d_0 conda-forge
pure_eval 0.2.2 pyhd8ed1ab_0 conda-forge
py 1.11.0 pyhd3eb1b0_0 anaconda
py-cpuinfo 8.0.0 pyhd3eb1b0_1 anaconda
pyarrow 11.0.0 py39hf0ef2fd_5_cpu conda-forge
pycairo 1.21.0 py39h287db57_0 anaconda
pycparser 2.21 pyhd3eb1b0_0 anaconda
pydantic 1.10.2 py39h5eee18b_0 anaconda
pyedr 0.7.2 pyhd8ed1ab_0 conda-forge
pygments 2.16.1 pyhd8ed1ab_0 conda-forge
pyopenssl 23.2.0 pyhd8ed1ab_1 conda-forge
pyparsing 3.0.9 py39h06a4308_0 anaconda
pyrsistent 0.19.3 py39h72bdee0_0 conda-forge
pysocks 1.7.1 py39h06a4308_0 anaconda
pytables 3.6.1 py39hf6dc253_3 conda-forge
pytest 7.1.2 py39h06a4308_0 anaconda
python 3.9.16 h2782a2a_0_cpython conda-forge
python-constraint 1.4.0 py_0 conda-forge
python-dateutil 2.8.2 pyhd3eb1b0_0 anaconda
python-fastjsonschema 2.18.0 pyhd8ed1ab_0 conda-forge
python-json-logger 2.0.7 pyhd8ed1ab_0 conda-forge
python_abi 3.9 2_cp39 conda-forge
pytng 0.3.0 py39h0050040_0 conda-forge
pytraj 2.0.5 pypi_0 pypi
pytz 2022.7 py39h06a4308_0 anaconda
pyyaml 6.0 py39h5eee18b_1 anaconda
pyzmq 25.1.1 py39hb257651_0 conda-forge
qcelemental 0.25.1 pyhd8ed1ab_1 psi4
qcengine 0.24.1 pyhd8ed1ab_0 psi4
qcfractal 0.15.8.1 py39hf3d152e_1 conda-forge
qcfractal-core 0.15.8.1 py39hf3d152e_1 conda-forge
rdkit 2022.09.1 py39h79face8_0 conda-forge
re2 2023.02.01 hcb278e6_0 conda-forge
readline 8.2 h5eee18b_0 anaconda
reportlab 3.5.67 py39hfdd840d_1 anaconda
requests 2.28.1 py39h06a4308_0 anaconda
rfc3339-validator 0.1.4 pyhd8ed1ab_0 conda-forge
rfc3986-validator 0.1.1 pyh9f0ad1d_0 conda-forge
s2n 1.3.37 h3358134_0 conda-forge
sander 16.0 pypi_0 pypi
scikit-learn 1.3.0 py39hc236052_0 conda-forge
scipy 1.7.3 py39hc147768_0 anaconda
seaborn 0.12.2 hd8ed1ab_0 conda-forge
seaborn-base 0.12.2 pyhd8ed1ab_0 conda-forge
send2trash 1.8.2 pyh41d4057_0 conda-forge
setuptools 65.6.3 py39h06a4308_0 anaconda
simint 0.7 h642920c_1 psi4
six 1.16.0 pyhd3eb1b0_1 anaconda
smirnoff99frosst 1.1.0 pyh44b312d_0 conda-forge
snappy 1.1.9 h295c915_0 anaconda
sniffio 1.3.0 pyhd8ed1ab_0 conda-forge
sortedcontainers 2.4.0 pyhd8ed1ab_0 conda-forge
soupsieve 2.5 pyhd8ed1ab_1 conda-forge
sqlalchemy 1.3.23 py39h27cfd23_0 anaconda
sqlite 3.40.1 h5082296_0 anaconda
stack_data 0.6.2 pyhd8ed1ab_0 conda-forge
statsmodels 0.14.0 py39h0f8d45d_1 conda-forge
tblib 2.0.0 pyhd8ed1ab_0 conda-forge
tenacity 8.0.1 py39h06a4308_1 anaconda
terminado 0.17.1 pyh41d4057_0 conda-forge
threadpoolctl 3.2.0 pyha21a80b_0 conda-forge
tidynamics 1.1.2 pyhd8ed1ab_0 conda-forge
tinycss2 1.2.1 pyhd8ed1ab_0 conda-forge
tk 8.6.12 h1ccaba5_0 anaconda
tomli 2.0.1 py39h06a4308_0 anaconda
toolz 0.12.0 pyhd8ed1ab_0 conda-forge
tornado 6.2 py39h5eee18b_0 anaconda
tqdm 4.64.1 py39h06a4308_0 anaconda
traitlets 5.10.0 pyhd8ed1ab_0 conda-forge
typing-extensions 4.4.0 py39h06a4308_0 anaconda
typing_extensions 4.4.0 py39h06a4308_0 anaconda
typing_utils 0.1.0 pyhd8ed1ab_0 conda-forge
tzcode 2023c h0b41bf4_0 conda-forge
tzdata 2022a hda174b7_0 anaconda
uri-template 1.3.0 pyhd8ed1ab_0 conda-forge
urllib3 1.26.14 py39h06a4308_0 anaconda
utf8proc 2.6.1 h27cfd23_0 anaconda
wcwidth 0.2.6 pyhd8ed1ab_0 conda-forge
webcolors 1.13 pyhd8ed1ab_0 conda-forge
webencodings 0.5.1 pyhd8ed1ab_2 conda-forge
websocket-client 1.6.3 pyhd8ed1ab_0 conda-forge
wheel 0.37.1 pyhd3eb1b0_0 anaconda
widgetsnbextension 3.6.6 pyhd8ed1ab_0 conda-forge
xmltodict 0.13.0 pyhd8ed1ab_0 conda-forge
xorg-kbproto 1.0.7 h7f98852_1002 conda-forge
xorg-libice 1.0.10 h7f98852_0 conda-forge
xorg-libsm 1.2.3 hd9c2040_1000 conda-forge
xorg-libx11 1.8.6 h8ee46fc_0 conda-forge
xorg-libxext 1.3.4 h0b41bf4_2 conda-forge
xorg-libxt 1.3.0 hd590300_0 conda-forge
xorg-xextproto 7.3.0 h0b41bf4_1003 conda-forge
xorg-xproto 7.0.31 h7f98852_1007 conda-forge
xyzservices 2023.7.0 pyhd8ed1ab_0 conda-forge
xz 5.2.10 h5eee18b_1 anaconda
yaml 0.2.5 h7b6447c_0 anaconda
zeromq 4.3.4 h9c3ff4c_1 conda-forge
zict 3.0.0 pyhd8ed1ab_0 conda-forge
zipp 3.11.0 py39h06a4308_0 anaconda
zlib 1.2.13 hd590300_5 conda-forge
zstd 1.5.2 ha4553b6_0 anaconda
