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openforcefield / openff-bespokefit

Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.
https://docs.openforcefield.org/bespokefit
MIT License
59 stars 9 forks source link

bespokenfit run with TypeError: ForceField.create_openmm_system() got an unexpected keyword argument 'return_topology' #269

Closed xiki-tempula closed 1 year ago

xiki-tempula commented 1 year ago

Description

I'm trying to create a fresh conda env and run bespokenfit The env is created with the command

mamba create -n bespokefit -c conda-forge -c openeye openff-bespokefit openeye-toolkits xtb-python "libblas=*=*mkl"

Reproduction

openff-bespoke executor run --smiles             "CC(=O)NC1=CC=C(C=C1)O"    \
                            --workflow           "default"              \
                            --output             "acetaminophen.json"   \
                            --output-force-field "acetaminophen.offxml" \
                            --n-qc-compute-workers 4                    \
                            --qc-compute-n-cores   1                    \
                            --default-qc-spec xtb gfn2xtb none

Output

───────────────────────────────────────────────────────────────────────────────────────────────────────────────── OpenFF Bespoke ──────────────────────────────────────────────────────────────────────────────────────────────────────────────────

[✓] bespoke executor launched

1. preparing the bespoke workflow                                                                                                                                                                                                                  

[✓] 1 molecules found
[✓] fitting schemas generated

2. submitting the workflow                                                                                                                                                                                                                         

[✓] the following workflows were submitted
┏━━━━┳━━━━━━━━━━━━━━━━━━━━┳━━━━━━┳━━━━━━┓
┃ ID ┃ SMILES             ┃ NAME ┃ FILE ┃
┡━━━━╇━━━━━━━━━━━━━━━━━━━━╇━━━━━━╇━━━━━━┩
│ 1  │ CC(=O)Nc1ccc(cc1)O │      │      │
└────┴────────────────────┴──────┴──────┘

3. running the fitting pipeline                                                                                                                                                                                                                    

[✓] fragmentation successful
[✓] qc-generation successful
[x] optimization failed
ForceBalance job failed: /exs/shared/collaboration/teams/mdteam/private/envs/bespokefit/lib/python3.11/site-packages/forcebalance/smirnoffio.py:422: InterchangeDeprecationWarning: The `handlers` attribute is
 deprecated. Use `collections` instead.
  if 'VirtualSites' in interchange.handlers:
Error when creating system for ['input.sdf']
Traceback (most recent call last):
  File                                                 
 "/exs/shared/collaboration/teams/mdteam/private/envs/bespokefit/bin/ForceBalance.py", line 45, in Run_ForceBalance
    optimizer.Run()
  File                                                                                                 
 "/exs/shared/collaboration/teams/mdteam/private/envs/bespokefit/lib/python3.11/site-packages/forcebalance/optimizer.py", line 322, in Run
    xk = self.OptTab()
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File                                 
 "/exs/shared/collaboration/teams/mdteam/private/envs/bespokefit/lib/python3.11/site-packages/forcebalance/optimizer.py", line 951, in NewtonRaphson
    return self.MainOptimizer(b_BFGS=0)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File   
 "/exs/shared/collaboration/teams/mdteam/private/envs/bespokefit/lib/python3.11/site-packages/forcebalance/optimizer.py", line 496, in MainOptimizer
    data        = self.Objective.Full(xk,Ord,verbose=True)

 ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "/exs/shared/collaboration/teams/mdteam/private/envs/bespokefit/lib/python3.11/site-packages/forcebalance/objective.py", line 314, in Full
    Objective = self.Target_Terms(vals, Order,     
 verbose, customdir)
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "/exs/shared/collaboration/teams/mdteam/private/envs/bespokefit/lib/python3.11/site-packages/forcebalance/objective.py", line 255, in           
 Target_Terms
    Ans = Funcs[Order](mvals, customdir=customdir)
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File                                                                                                                      
 "/exs/shared/collaboration/teams/mdteam/private/envs/bespokefit/lib/python3.11/site-packages/forcebalance/target.py", line 319, in get_H
    Ans = self.meta_get(mvals,1,1,customdir=customdir)

 ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "/exs/shared/collaboration/teams/mdteam/private/envs/bespokefit/lib/python3.11/site-packages/forcebalance/target.py", line 584, in meta_get
    Answer = self.get(mvals, AGrad, AHess)

 ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "/exs/shared/collaboration/teams/mdteam/private/envs/bespokefit/lib/python3.11/site-packages/forcebalance/torsion_profile.py", line 171, in get
    V = compute(mvals, indicate=True)

 ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "/exs/shared/collaboration/teams/mdteam/private/envs/bespokefit/lib/python3.11/site-packages/forcebalance/torsion_profile.py", line 125, in compute
    energy, rmsd, M_opt =                            
 self.engine.optimize(shot=i, align=False)
                          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "/exs/shared/collaboration/teams/mdteam/private/envs/bespokefit/lib/python3.11/site-packages/forcebalance/openmmio.py",  
 line 1385, in optimize
    self.update_simulation()
  File "/exs/shared/collaboration/teams/mdteam/private/envs/bespokefit/lib/python3.11/site-packages/forcebalance/smirnoffio.py", line 492, in update_simulation
    raise error
  File  
 "/exs/shared/collaboration/teams/mdteam/private/envs/bespokefit/lib/python3.11/site-packages/forcebalance/smirnoffio.py", line 487, in update_simulation
    self.system, openff_topology = self.forcefield.create_openmm_system(

 ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "/exs/shared/collaboration/teams/mdteam/private/envs/bespokefit/lib/python3.11/site-packages/openff/utilities/utilities.py", line 80, in wrapper
    return function(*args, **kwargs)

 ^^^^^^^^^^^^^^^^^^^^^^^^^
TypeError: ForceField.create_openmm_system() got an unexpected keyword argument 'return_topology'
", "traceback": "Traceback (most recent call last):
  File                                                         
 "/exs/shared/collaboration/teams/mdteam/private/envs/bespokefit/lib/python3.11/site-packages/celery/app/trace.py", line 477, in trace_task
    R = retval = fun(*args, **kwargs)
                 ^^^^^^^^^^^^^^^^^^^^
  File                
 "/exs/shared/collaboration/teams/mdteam/private/envs/bespokefit/lib/python3.11/site-packages/celery/app/trace.py", line 760, in __protected_call__
    return self.run(*args, **kwargs)
           ^^^^^^^^^^^^^^^^^^^^^^^^^
  File          
 "/exs/shared/collaboration/teams/mdteam/private/envs/bespokefit/lib/python3.11/site-packages/openff/bespokefit/executor/services/optimizer/worker.py", line 57, in optimize
    result = optimizer.optimize(

 ^^^^^^^^^^^^^^^^^^^
  File "/exs/shared/collaboration/teams/mdteam/private/envs/bespokefit/lib/python3.11/site-packages/openff/bespokefit/optimizers/model.py", line 224, in optimize
    results = cls._optimize(schema,                     
 initial_force_field)
              ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "/exs/shared/collaboration/teams/mdteam/private/envs/bespokefit/lib/python3.11/site-packages/openff/bespokefit/optimizers/forcebalance/forcebalance.py", 
 line 111, in _optimize
    results = cls._collect_results("")
              ^^^^^^^^^^^^^^^^^^^^^^^^
  File                                                                                                                                  
 "/exs/shared/collaboration/teams/mdteam/private/envs/bespokefit/lib/python3.11/site-packages/openff/bespokefit/optimizers/forcebalance/forcebalance.py", line 133, in _collect_results
    results_dictionary =                                
 cls._read_output(root_directory)
                         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File                                                                                                                                               
 "/exs/shared/collaboration/teams/mdteam/private/envs/bespokefit/lib/python3.11/site-packages/openff/bespokefit/optimizers/forcebalance/forcebalance.py", line 173, in _read_output
    raise ValueError(f"ForceBalance job failed:            
 {errlog}")
ValueError: ForceBalance job failed: /exs/shared/collaboration/teams/mdteam/private/envs/bespokefit/lib/python3.11/site-packages/forcebalance/smirnoffio.py:422: InterchangeDeprecationWarning: The `handlers` attribute is          
 deprecated. Use `collections` instead.
  if 'VirtualSites' in interchange.handlers:
Error when creating system for ['input.sdf']
Traceback (most recent call last):
  File                                                 
 "/exs/shared/collaboration/teams/mdteam/private/envs/bespokefit/bin/ForceBalance.py", line 45, in Run_ForceBalance
    optimizer.Run()
  File                                                                                                 
 "/exs/shared/collaboration/teams/mdteam/private/envs/bespokefit/lib/python3.11/site-packages/forcebalance/optimizer.py", line 322, in Run
    xk = self.OptTab()
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File                                 
 "/exs/shared/collaboration/teams/mdteam/private/envs/bespokefit/lib/python3.11/site-packages/forcebalance/optimizer.py", line 951, in NewtonRaphson
    return self.MainOptimizer(b_BFGS=0)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File   
 "/exs/shared/collaboration/teams/mdteam/private/envs/bespokefit/lib/python3.11/site-packages/forcebalance/optimizer.py", line 496, in MainOptimizer
    data        = self.Objective.Full(xk,Ord,verbose=True)

 ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "/exs/shared/collaboration/teams/mdteam/private/envs/bespokefit/lib/python3.11/site-packages/forcebalance/objective.py", line 314, in Full
    Objective = self.Target_Terms(vals, Order,     
 verbose, customdir)
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "/exs/shared/collaboration/teams/mdteam/private/envs/bespokefit/lib/python3.11/site-packages/forcebalance/objective.py", line 255, in           
 Target_Terms
    Ans = Funcs[Order](mvals, customdir=customdir)
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File                                                                                                                      
 "/exs/shared/collaboration/teams/mdteam/private/envs/bespokefit/lib/python3.11/site-packages/forcebalance/target.py", line 319, in get_H
    Ans = self.meta_get(mvals,1,1,customdir=customdir)

 ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "/exs/shared/collaboration/teams/mdteam/private/envs/bespokefit/lib/python3.11/site-packages/forcebalance/target.py", line 584, in meta_get
    Answer = self.get(mvals, AGrad, AHess)

 ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "/exs/shared/collaboration/teams/mdteam/private/envs/bespokefit/lib/python3.11/site-packages/forcebalance/torsion_profile.py", line 171, in get
    V = compute(mvals, indicate=True)

 ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "/exs/shared/collaboration/teams/mdteam/private/envs/bespokefit/lib/python3.11/site-packages/forcebalance/torsion_profile.py", line 125, in compute
    energy, rmsd, M_opt =                            
 self.engine.optimize(shot=i, align=False)
                          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "/exs/shared/collaboration/teams/mdteam/private/envs/bespokefit/lib/python3.11/site-packages/forcebalance/openmmio.py",  
 line 1385, in optimize
    self.update_simulation()
  File "/exs/shared/collaboration/teams/mdteam/private/envs/bespokefit/lib/python3.11/site-packages/forcebalance/smirnoffio.py", line 492, in update_simulation
    raise error
  File  
 "/exs/shared/collaboration/teams/mdteam/private/envs/bespokefit/lib/python3.11/site-packages/forcebalance/smirnoffio.py", line 487, in update_simulation
    self.system, openff_topology = self.forcefield.create_openmm_system(

 ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "/exs/shared/collaboration/teams/mdteam/private/envs/bespokefit/lib/python3.11/site-packages/openff/utilities/utilities.py", line 80, in wrapper
    return function(*args, **kwargs)

 ^^^^^^^^^^^^^^^^^^^^^^^^^
TypeError: ForceField.create_openmm_system() got an unexpected keyword argument 'return_topology'

Software versions

Output of conda list

# Name                    Version                   Build  Channel
_libgcc_mutex             0.1                 conda_forge    conda-forge
_openmp_mutex             4.5                  2_kmp_llvm    conda-forge
ambertools                23.3            py311hbcc7a2f_1    conda-forge
amberutils                21.0                     pypi_0    pypi
amqp                      5.1.1              pyhd8ed1ab_0    conda-forge
anyio                     3.7.0              pyhd8ed1ab_1    conda-forge
argcomplete               3.1.1              pyhd8ed1ab_0    conda-forge
argon2-cffi               21.3.0             pyhd8ed1ab_0    conda-forge
argon2-cffi-bindings      21.2.0          py311hd4cff14_3    conda-forge
arpack                    3.7.0                hdefa2d7_2    conda-forge
asttokens                 2.2.1              pyhd8ed1ab_0    conda-forge
astunparse                1.6.3              pyhd8ed1ab_0    conda-forge
async-timeout             4.0.2              pyhd8ed1ab_0    conda-forge
attrs                     23.1.0             pyh71513ae_1    conda-forge
aws-c-auth                0.7.0                h435f46f_0    conda-forge
aws-c-cal                 0.6.0                h93469e0_0    conda-forge
aws-c-common              0.8.23               hd590300_0    conda-forge
aws-c-compression         0.2.17               h862ab75_1    conda-forge
aws-c-event-stream        0.3.1                h1e03375_0    conda-forge
aws-c-http                0.7.10               h9ab9c9b_2    conda-forge
aws-c-io                  0.13.27              h3870b5a_0    conda-forge
aws-c-mqtt                0.8.13               hd4f18eb_5    conda-forge
aws-c-s3                  0.3.12               he2a37c1_2    conda-forge
aws-c-sdkutils            0.1.11               h862ab75_1    conda-forge
aws-checksums             0.1.16               h862ab75_1    conda-forge
aws-crt-cpp               0.20.2              h2a5cb19_18    conda-forge
aws-sdk-cpp               1.10.57             h7b9373a_16    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
backports.zoneinfo        0.2.1           py311h38be061_7    conda-forge
basis_set_exchange        0.9.1              pyhd8ed1ab_0    conda-forge
beautifulsoup4            4.12.2             pyha770c72_0    conda-forge
billiard                  4.1.0           py311h459d7ec_0    conda-forge
bleach                    6.0.0              pyhd8ed1ab_0    conda-forge
blosc                     1.21.4               h0f2a231_0    conda-forge
boost                     1.78.0          py311h59ea3da_4    conda-forge
boost-cpp                 1.78.0               h6582d0a_3    conda-forge
brotli                    1.0.9                h166bdaf_9    conda-forge
brotli-bin                1.0.9                h166bdaf_9    conda-forge
brotli-python             1.0.9           py311ha362b79_9    conda-forge
bzip2                     1.0.8                h7f98852_4    conda-forge
c-ares                    1.19.1               hd590300_0    conda-forge
c-blosc2                  2.10.0               hb4ffafa_0    conda-forge
ca-certificates           2023.5.7             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            hbbf8b49_1016    conda-forge
celery                    5.3.1              pyhd8ed1ab_0    conda-forge
certifi                   2023.5.7           pyhd8ed1ab_0    conda-forge
cffi                      1.15.1          py311h409f033_3    conda-forge
charset-normalizer        3.1.0              pyhd8ed1ab_0    conda-forge
chemper                   1.0.1              pyhd8ed1ab_0    conda-forge
click                     8.1.3           unix_pyhd8ed1ab_2    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                0.2.0              pyhd8ed1ab_0    conda-forge
colorama                  0.4.6              pyhd8ed1ab_0    conda-forge
comm                      0.1.3              pyhd8ed1ab_0    conda-forge
contourpy                 1.1.0           py311h9547e67_0    conda-forge
cudatoolkit               11.8.0              h37601d7_11    conda-forge
curl                      8.1.2                h409715c_0    conda-forge
cycler                    0.11.0             pyhd8ed1ab_0    conda-forge
cython                    0.29.35         py311hb755f60_0    conda-forge
debugpy                   1.6.7           py311hcafe171_0    conda-forge
decorator                 5.1.1              pyhd8ed1ab_0    conda-forge
defusedxml                0.7.1              pyhd8ed1ab_0    conda-forge
edgembar                  0.2                      pypi_0    pypi
entrypoints               0.4                pyhd8ed1ab_0    conda-forge
exceptiongroup            1.1.2              pyhd8ed1ab_0    conda-forge
executing                 1.2.0              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
flit-core                 3.9.0              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               h14ed4e7_0    conda-forge
fonts-conda-ecosystem     1                             0    conda-forge
fonts-conda-forge         1                             0    conda-forge
fonttools                 4.40.0          py311h459d7ec_0    conda-forge
forcebalance              1.9.5           py311hcb41070_0    conda-forge
freetype                  2.12.1               hca18f0e_1    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
gmp                       6.2.1                h58526e2_0    conda-forge
greenlet                  2.0.2           py311hb755f60_1    conda-forge
h11                       0.14.0             pyhd8ed1ab_0    conda-forge
h2                        4.1.0              pyhd8ed1ab_0    conda-forge
h5py                      3.9.0           nompi_py311he78b9b8_101    conda-forge
hdf4                      4.2.15               h501b40f_6    conda-forge
hdf5                      1.14.1          nompi_h4f84152_100    conda-forge
hpack                     4.0.0              pyh9f0ad1d_0    conda-forge
httpcore                  0.17.2             pyhd8ed1ab_0    conda-forge
httpx                     0.24.1             pyhd8ed1ab_0    conda-forge
hyperframe                6.0.1              pyhd8ed1ab_0    conda-forge
icu                       72.1                 hcb278e6_0    conda-forge
idna                      3.4                pyhd8ed1ab_0    conda-forge
importlib-metadata        6.7.0              pyha770c72_0    conda-forge
importlib_metadata        6.7.0                hd8ed1ab_0    conda-forge
importlib_resources       5.12.0             pyhd8ed1ab_0    conda-forge
iniconfig                 2.0.0              pyhd8ed1ab_0    conda-forge
ipykernel                 6.24.0             pyh71e2992_0    conda-forge
ipython                   8.14.0             pyh41d4057_0    conda-forge
ipython_genutils          0.2.0                      py_1    conda-forge
ipywidgets                8.0.7              pyhd8ed1ab_0    conda-forge
jedi                      0.18.2             pyhd8ed1ab_0    conda-forge
jinja2                    3.1.2              pyhd8ed1ab_1    conda-forge
joblib                    1.3.0              pyhd8ed1ab_1    conda-forge
jsonschema                4.17.3             pyhd8ed1ab_0    conda-forge
jupyter_client            8.3.0              pyhd8ed1ab_0    conda-forge
jupyter_core              5.3.1           py311h38be061_0    conda-forge
jupyter_events            0.6.3              pyhd8ed1ab_0    conda-forge
jupyter_server            2.7.0              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        3.0.8              pyhd8ed1ab_0    conda-forge
keyutils                  1.6.1                h166bdaf_0    conda-forge
kiwisolver                1.4.4           py311h4dd048b_1    conda-forge
kombu                     5.3.1           py311h38be061_0    conda-forge
krb5                      1.20.1               h81ceb04_0    conda-forge
lcms2                     2.15                 haa2dc70_1    conda-forge
ld_impl_linux-64          2.40                 h41732ed_0    conda-forge
lerc                      4.0.0                h27087fc_0    conda-forge
libabseil                 20230125.3      cxx17_h59595ed_0    conda-forge
libaec                    1.0.6                hcb278e6_1    conda-forge
libarrow                  12.0.1           h32ed672_2_cpu    conda-forge
libblas                   3.9.0            16_linux64_mkl    conda-forge
libbrotlicommon           1.0.9                h166bdaf_9    conda-forge
libbrotlidec              1.0.9                h166bdaf_9    conda-forge
libbrotlienc              1.0.9                h166bdaf_9    conda-forge
libcblas                  3.9.0            16_linux64_mkl    conda-forge
libcrc32c                 1.1.2                h9c3ff4c_0    conda-forge
libcurl                   8.1.2                h409715c_0    conda-forge
libdeflate                1.18                 h0b41bf4_0    conda-forge
libedit                   3.1.20191231         he28a2e2_2    conda-forge
libev                     4.33                 h516909a_1    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                 13.1.0               he5830b7_0    conda-forge
libgfortran-ng            13.1.0               h69a702a_0    conda-forge
libgfortran5              13.1.0               h15d22d2_0    conda-forge
libglib                   2.76.3               hebfc3b9_0    conda-forge
libgomp                   13.1.0               he5830b7_0    conda-forge
libgoogle-cloud           2.12.0               h840a212_1    conda-forge
libgrpc                   1.56.0               h3905398_2    conda-forge
libhwloc                  2.9.1           nocuda_h7313eea_6    conda-forge
libiconv                  1.17                 h166bdaf_0    conda-forge
libjpeg-turbo             2.1.5.1              h0b41bf4_0    conda-forge
liblapack                 3.9.0            16_linux64_mkl    conda-forge
libnetcdf                 4.9.2           nompi_h78c856c_106    conda-forge
libnghttp2                1.52.0               h61bc06f_0    conda-forge
libnsl                    2.0.0                h7f98852_0    conda-forge
libnuma                   2.0.16               h0b41bf4_1    conda-forge
libpng                    1.6.39               h753d276_0    conda-forge
libprotobuf               4.23.3               hd1fb520_0    conda-forge
libsodium                 1.0.18               h36c2ea0_1    conda-forge
libsqlite                 3.42.0               h2797004_0    conda-forge
libssh2                   1.11.0               h0841786_0    conda-forge
libstdcxx-ng              13.1.0               hfd8a6a1_0    conda-forge
libthrift                 0.18.1               h8fd135c_2    conda-forge
libtiff                   4.5.1                h8b53f26_0    conda-forge
libutf8proc               2.8.0                h166bdaf_0    conda-forge
libuuid                   2.38.1               h0b41bf4_0    conda-forge
libwebp-base              1.3.1                hd590300_0    conda-forge
libxcb                    1.15                 h0b41bf4_0    conda-forge
libxml2                   2.11.4               h0d562d8_0    conda-forge
libxslt                   1.1.37               h0054252_1    conda-forge
libzip                    1.9.2                hc929e4a_1    conda-forge
libzlib                   1.2.13               hd590300_5    conda-forge
llvm-openmp               16.0.6               h4dfa4b3_0    conda-forge
lxml                      4.9.2           py311h1a07684_1    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                2.1.3           py311h459d7ec_0    conda-forge
matplotlib-base           3.7.1           py311h8597a09_0    conda-forge
matplotlib-inline         0.1.6              pyhd8ed1ab_0    conda-forge
mctc-lib                  0.3.1                h74f4db8_0    conda-forge
mdtraj                    1.9.8           py311h90fe790_0    conda-forge
mdurl                     0.1.0              pyhd8ed1ab_0    conda-forge
mistune                   3.0.0              pyhd8ed1ab_0    conda-forge
mkl                       2022.2.1         h84fe81f_16997    conda-forge
mmpbsa-py                 16.0                     pypi_0    pypi
msgpack-python            1.0.5           py311ha3edf6b_0    conda-forge
munkres                   1.1.4              pyh9f0ad1d_0    conda-forge
nbclassic                 1.0.0              pyhb4ecaf3_1    conda-forge
nbclient                  0.8.0              pyhd8ed1ab_0    conda-forge
nbconvert                 7.6.0              pyhd8ed1ab_0    conda-forge
nbconvert-core            7.6.0              pyhd8ed1ab_0    conda-forge
nbconvert-pandoc          7.6.0              pyhd8ed1ab_0    conda-forge
nbformat                  5.9.0              pyhd8ed1ab_0    conda-forge
ncurses                   6.4                  hcb278e6_0    conda-forge
nest-asyncio              1.5.6              pyhd8ed1ab_0    conda-forge
netcdf-fortran            4.6.1           nompi_hec59055_101    conda-forge
networkx                  3.1                pyhd8ed1ab_0    conda-forge
nglview                   3.0.6              pyhba93850_0    conda-forge
notebook                  6.5.4              pyha770c72_0    conda-forge
notebook-shim             0.2.3              pyhd8ed1ab_0    conda-forge
numexpr                   2.8.4           mkl_py311h0d88334_0    conda-forge
numpy                     1.25.0          py311h64a7726_0    conda-forge
ocl-icd                   2.3.1                h7f98852_0    conda-forge
ocl-icd-system            1.0.0                         1    conda-forge
openeye-toolkits          2023.1.0                py311_0    openeye
openff-amber-ff-ports     0.0.3              pyh6c4a22f_0    conda-forge
openff-bespokefit         0.2.2              pyhd8ed1ab_0    conda-forge
openff-forcefields        2023.06.0          pyh1a96a4e_0    conda-forge
openff-fragmenter-base    0.2.0              pyhd8ed1ab_0    conda-forge
openff-interchange        0.3.7              pyhd8ed1ab_0    conda-forge
openff-interchange-base   0.3.7              pyhd8ed1ab_0    conda-forge
openff-models             0.0.5              pyh1a96a4e_0    conda-forge
openff-qcsubmit           0.4.1              pyhd8ed1ab_0    conda-forge
openff-toolkit            0.14.0             pyhd8ed1ab_1    conda-forge
openff-toolkit-base       0.14.0             pyhd8ed1ab_1    conda-forge
openff-units              0.2.1              pyh1a96a4e_0    conda-forge
openff-utilities          0.1.8              pyh1a96a4e_0    conda-forge
openjpeg                  2.5.0                hfec8fc6_2    conda-forge
openmm                    8.0.0           py311h59c6c42_1    conda-forge
openssl                   3.1.1                hd590300_1    conda-forge
orc                       1.9.0                h385abfd_1    conda-forge
overrides                 7.3.1              pyhd8ed1ab_0    conda-forge
packaging                 23.1               pyhd8ed1ab_0    conda-forge
packmol                   20.010               h86c2bf4_0    conda-forge
packmol-memgen            2023.2.24                pypi_0    pypi
pandas                    2.0.3           py311h320fe9a_0    conda-forge
pandoc                    3.1.3                h32600fe_0    conda-forge
pandocfilters             1.5.0              pyhd8ed1ab_0    conda-forge
panedr                    0.7.1              pyhd8ed1ab_0    conda-forge
parmed                    4.1.0           py311hcafe171_0    conda-forge
parso                     0.8.3              pyhd8ed1ab_0    conda-forge
pbr                       5.11.1             pyhd8ed1ab_0    conda-forge
pcre2                     10.40                hc3806b6_0    conda-forge
pdb4amber                 22.0                     pypi_0    pypi
perl                      5.32.1          2_h7f98852_perl5    conda-forge
pexpect                   4.8.0              pyh1a96a4e_2    conda-forge
pickleshare               0.7.5                   py_1003    conda-forge
pillow                    10.0.0          py311h0b84326_0    conda-forge
pint                      0.21               pyhd8ed1ab_0    conda-forge
pip                       23.1.2             pyhd8ed1ab_0    conda-forge
pixman                    0.40.0               h36c2ea0_0    conda-forge
pkgutil-resolve-name      1.3.10             pyhd8ed1ab_0    conda-forge
platformdirs              3.8.0              pyhd8ed1ab_0    conda-forge
plotly                    5.15.0             pyhd8ed1ab_0    conda-forge
pluggy                    1.2.0              pyhd8ed1ab_0    conda-forge
pooch                     1.7.0              pyha770c72_3    conda-forge
prometheus_client         0.17.0             pyhd8ed1ab_0    conda-forge
prompt-toolkit            3.0.38             pyha770c72_0    conda-forge
prompt_toolkit            3.0.38               hd8ed1ab_0    conda-forge
psutil                    5.9.5           py311h2582759_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                   12.0.1          py311h39c9aba_2_cpu    conda-forge
pycairo                   1.24.0          py311h8feb60e_0    conda-forge
pycparser                 2.21               pyhd8ed1ab_0    conda-forge
pydantic                  1.10.10         py311h459d7ec_0    conda-forge
pyedr                     0.7.1              pyhd8ed1ab_0    conda-forge
pygments                  2.15.1             pyhd8ed1ab_0    conda-forge
pymbar                    3.1.1           py311h4c7f6c3_2    conda-forge
pymsmt                    22.0                     pypi_0    pypi
pyparsing                 3.1.0              pyhd8ed1ab_0    conda-forge
pyrsistent                0.19.3          py311h2582759_0    conda-forge
pysocks                   1.7.1              pyha2e5f31_6    conda-forge
pytables                  3.8.0           py311h504fbfb_2    conda-forge
pytest                    7.4.0              pyhd8ed1ab_0    conda-forge
python                    3.11.4          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     2.17.1             pyhd8ed1ab_0    conda-forge
python-json-logger        2.0.7              pyhd8ed1ab_0    conda-forge
python-tzdata             2023.3             pyhd8ed1ab_0    conda-forge
python_abi                3.11                    3_cp311    conda-forge
pytraj                    2.0.6                    pypi_0    pypi
pytz                      2023.3             pyhd8ed1ab_0    conda-forge
pyyaml                    6.0             py311hd4cff14_5    conda-forge
pyzmq                     25.1.0          py311h75c88c4_0    conda-forge
qcelemental               0.25.1             pyhd8ed1ab_2    conda-forge
qcengine                  0.26.0             pyhd8ed1ab_0    conda-forge
qcportal                  0.15.8             pyhd8ed1ab_0    conda-forge
rdkit                     2023.03.2       py311hc21844d_0    conda-forge
rdma-core                 28.9                 h59595ed_1    conda-forge
re2                       2023.03.02           h8c504da_0    conda-forge
readline                  8.2                  h8228510_1    conda-forge
redis-py                  4.5.5              pyhd8ed1ab_0    conda-forge
redis-server              7.0.11               h3358134_0    conda-forge
regex                     2023.6.3        py311h459d7ec_0    conda-forge
reportlab                 4.0.4           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                      13.4.2             pyhd8ed1ab_0    conda-forge
rlpycairo                 0.2.0              pyhd8ed1ab_0    conda-forge
s2n                       1.3.46               h06160fa_0    conda-forge
sander                    22.0                     pypi_0    pypi
scipy                     1.11.1          py311h64a7726_0    conda-forge
send2trash                1.8.2              pyh41d4057_0    conda-forge
setuptools                68.0.0             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                 2.3.2.post1        pyhd8ed1ab_0    conda-forge
sqlalchemy                2.0.17          py311h459d7ec_0    conda-forge
stack_data                0.6.2              pyhd8ed1ab_0    conda-forge
starlette                 0.20.4             pyhd8ed1ab_1    conda-forge
tbb                       2021.9.0             hf52228f_0    conda-forge
tenacity                  8.2.2              pyhd8ed1ab_0    conda-forge
terminado                 0.17.1             pyh41d4057_0    conda-forge
tinycss2                  1.2.1              pyhd8ed1ab_0    conda-forge
tk                        8.6.12               h27826a3_0    conda-forge
tomli                     2.0.1              pyhd8ed1ab_0    conda-forge
tornado                   6.3.2           py311h459d7ec_0    conda-forge
torsiondrive              1.1.0              pyhd8ed1ab_0    conda-forge
tqdm                      4.65.0             pyhd8ed1ab_1    conda-forge
traitlets                 5.9.0              pyhd8ed1ab_0    conda-forge
typing-extensions         4.7.1                hd8ed1ab_0    conda-forge
typing_extensions         4.7.1              pyha770c72_0    conda-forge
typing_utils              0.1.0              pyhd8ed1ab_0    conda-forge
tzdata                    2023c                h71feb2d_0    conda-forge
ucx                       1.14.1               hf587318_2    conda-forge
unidecode                 1.3.6              pyhd8ed1ab_0    conda-forge
urllib3                   2.0.3              pyhd8ed1ab_1    conda-forge
uvicorn                   0.22.0          py311h38be061_0    conda-forge
vine                      5.0.0              pyhd8ed1ab_1    conda-forge
wcwidth                   0.2.6              pyhd8ed1ab_0    conda-forge
webencodings              0.5.1                      py_1    conda-forge
websocket-client          1.6.1              pyhd8ed1ab_0    conda-forge
wheel                     0.40.0             pyhd8ed1ab_0    conda-forge
widgetsnbextension        4.0.8              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-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_0    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                    4.3.4                h9c3ff4c_1    conda-forge
zipp                      3.15.0             pyhd8ed1ab_0    conda-forge
zlib                      1.2.13               hd590300_5    conda-forge
zlib-ng                   2.0.7                h0b41bf4_0    conda-forge
zstd                      1.5.2                h3eb15da_6    conda-forge
Yoshanuikabundi commented 1 year ago

Ahhh good catch. You should be able to fix this by specifying openff-toolkit<0.14 when you create your environment, this was a deprecated API point in the Toolkit that's just been removed. I'll update the build to add that pin until we can get Force Balance updated.