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openff.nagl.__version__ doesn't correspond to installed version #39

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Yoshanuikabundi opened this issue Jun 22, 2023 · 3 comments · Fixed by #42
Closed

openff.nagl.__version__ doesn't correspond to installed version #39

Yoshanuikabundi opened this issue Jun 22, 2023 · 3 comments · Fixed by #42

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@Yoshanuikabundi
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I think versioneer hasn't been configured properly? I can't get the correct version of NAGL from the Conda Forge install:

Expected behavior

>>> import openff.nagl
>>> openff.nagl.__version__
'v0.2.2'

Actual behavior

>>> import openff.nagl
>>> openff.nagl.__version__
'0+unknown'

Code to reproduce the behavior

mamba create -n nagl openff-nagl==0.2.2
mamba activate nagl
python -c "import openff.nagl; print(openff.nagl.__version__)"

Current environment

  • Which version are you using? 0.2.2
  • Which version of Python? 3.10.11
  • Which operating system? Linux (Arch btw)
- What is the output of `pip list`? - If you use conda, what is the output of `conda list`? 
$ conda list
# packages in environment at /home/joshmitchell/conda/envs/nagl:
#
# Name                    Version                   Build  Channel
_libgcc_mutex             0.1                 conda_forge    conda-forge
_openmp_mutex             4.5                  2_kmp_llvm    conda-forge
ambertools                23.0            py310he275f01_1    conda-forge
amberutils                21.0                     pypi_0    pypi
anyio                     3.7.0              pyhd8ed1ab_1    conda-forge
argon2-cffi               21.3.0             pyhd8ed1ab_0    conda-forge
argon2-cffi-bindings      21.2.0                   pypi_0    pypi
arpack                    3.7.0                hdefa2d7_2    conda-forge
asttokens                 2.2.1              pyhd8ed1ab_0    conda-forge
astunparse                1.6.3              pyhd8ed1ab_0    conda-forge
attrs                     23.1.0             pyh71513ae_1    conda-forge
backcall                  0.2.0              pyh9f0ad1d_0    conda-forge
backports                 1.0                pyhd8ed1ab_3    conda-forge
backports.functools_lru_cache 1.6.4              pyhd8ed1ab_0    conda-forge
beautifulsoup4            4.12.2             pyha770c72_0    conda-forge
bleach                    6.0.0              pyhd8ed1ab_0    conda-forge
blosc                     1.21.4               h0f2a231_0    conda-forge
boost                     1.78.0          py310hc4a4660_4    conda-forge
boost-cpp                 1.78.0               h6582d0a_3    conda-forge
brotli                    1.0.9                h166bdaf_8    conda-forge
brotli-bin                1.0.9                h166bdaf_8    conda-forge
bzip2                     1.0.8                h7f98852_4    conda-forge
c-ares                    1.19.1               hd590300_0    conda-forge
c-blosc2                  2.9.2                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                5.3.0              pyhd8ed1ab_0    conda-forge
cairo                     1.16.0            hbbf8b49_1016    conda-forge
certifi                   2023.5.7           pyhd8ed1ab_0    conda-forge
cffi                      1.15.1                   pypi_0    pypi
charset-normalizer        3.1.0              pyhd8ed1ab_0    conda-forge
click                     8.1.3           unix_pyhd8ed1ab_2    conda-forge
click-option-group        0.5.6              pyhd8ed1ab_0    conda-forge
colorama                  0.4.6              pyhd8ed1ab_0    conda-forge
comm                      0.1.3              pyhd8ed1ab_0    conda-forge
contourpy                 1.1.0                    pypi_0    pypi
cuda-version              11.8                 h70ddcb2_2    conda-forge
cudatoolkit               11.8.0              h37601d7_11    conda-forge
cudnn                     8.8.0.121            h0800d71_1    conda-forge
curl                      8.1.2                h409715c_0    conda-forge
cycler                    0.11.0             pyhd8ed1ab_0    conda-forge
cython                    0.29.35                  pypi_0    pypi
debugpy                   1.6.7                    pypi_0    pypi
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            1.1.1              pyhd8ed1ab_0    conda-forge
executing                 1.2.0              pyhd8ed1ab_0    conda-forge
expat                     2.5.0                hcb278e6_1    conda-forge
fftw                      3.3.10          nompi_hc118613_108    conda-forge
filelock                  3.12.2             pyhd8ed1ab_0    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                   pypi_0    pypi
freetype                  2.12.1               hca18f0e_1    conda-forge
fsspec                    2023.6.0           pyh1a96a4e_0    conda-forge
gettext                   0.21.1               h27087fc_0    conda-forge
gmp                       6.2.1                h58526e2_0    conda-forge
gmpy2                     2.1.2                    pypi_0    pypi
greenlet                  2.0.2                    pypi_0    pypi
hdf4                      4.2.15               h501b40f_6    conda-forge
hdf5                      1.14.0          nompi_hb72d44e_103    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
ipykernel                 6.23.2             pyh210e3f2_0    conda-forge
ipython                   8.14.0             pyh41d4057_0    conda-forge
ipython_genutils          0.2.0                      py_1    conda-forge
ipywidgets                7.7.5              pyhd8ed1ab_0    conda-forge
jedi                      0.18.2             pyhd8ed1ab_0    conda-forge
jinja2                    3.1.2              pyhd8ed1ab_1    conda-forge
joblib                    1.2.0              pyhd8ed1ab_0    conda-forge
jsonschema                4.17.3             pyhd8ed1ab_0    conda-forge
jupyter-core              5.3.1                    pypi_0    pypi
jupyter_client            8.2.0              pyhd8ed1ab_0    conda-forge
jupyter_core              5.3.1           py310hff52083_0    conda-forge
jupyter_events            0.6.3              pyhd8ed1ab_0    conda-forge
jupyter_server            2.6.0              pyhd8ed1ab_0    conda-forge
jupyter_server_terminals  0.4.4              pyhd8ed1ab_1    conda-forge
jupyterlab_pygments       0.2.2              pyhd8ed1ab_0    conda-forge
jupyterlab_widgets        1.1.4              pyhd8ed1ab_0    conda-forge
keyutils                  1.6.1                h166bdaf_0    conda-forge
kiwisolver                1.4.4                    pypi_0    pypi
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
libaec                    1.0.6                hcb278e6_1    conda-forge
libblas                   3.9.0           17_linux64_openblas    conda-forge
libbrotlicommon           1.0.9                h166bdaf_8    conda-forge
libbrotlidec              1.0.9                h166bdaf_8    conda-forge
libbrotlienc              1.0.9                h166bdaf_8    conda-forge
libcblas                  3.9.0           17_linux64_openblas    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
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
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           17_linux64_openblas    conda-forge
libmagma                  2.7.1                hc72dce7_3    conda-forge
libmagma_sparse           2.7.1                hc72dce7_4    conda-forge
libnetcdf                 4.9.2           nompi_h0f3d0bb_105    conda-forge
libnghttp2                1.52.0               h61bc06f_0    conda-forge
libnsl                    2.0.0                h7f98852_0    conda-forge
libopenblas               0.3.23          pthreads_h80387f5_0    conda-forge
libpng                    1.6.39               h753d276_0    conda-forge
libprotobuf               3.21.12              h3eb15da_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
libtiff                   4.5.1                h8b53f26_0    conda-forge
libuuid                   2.38.1               h0b41bf4_0    conda-forge
libwebp-base              1.3.0                h0b41bf4_0    conda-forge
libxcb                    1.15                 h0b41bf4_0    conda-forge
libxml2                   2.11.4               h0d562d8_0    conda-forge
libzip                    1.9.2                hc929e4a_1    conda-forge
libzlib                   1.2.13               hd590300_5    conda-forge
lightning-utilities       0.8.0              pyhd8ed1ab_0    conda-forge
llvm-openmp               16.0.6               h4dfa4b3_0    conda-forge
lz4-c                     1.9.4                hcb278e6_0    conda-forge
lzo                       2.10              h516909a_1000    conda-forge
magma                     2.7.1                ha770c72_4    conda-forge
markdown-it-py            3.0.0              pyhd8ed1ab_0    conda-forge
markupsafe                2.1.3                    pypi_0    pypi
matplotlib                3.7.1                    pypi_0    pypi
matplotlib-base           3.7.1           py310he60537e_0    conda-forge
matplotlib-inline         0.1.6              pyhd8ed1ab_0    conda-forge
mdtraj                    1.9.7                    pypi_0    pypi
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
mpc                       1.3.1                hfe3b2da_0    conda-forge
mpfr                      4.2.0                hb012696_0    conda-forge
mpmath                    1.3.0              pyhd8ed1ab_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
nccl                      2.18.3.1             h12f7317_0    conda-forge
ncurses                   6.4                  hcb278e6_0    conda-forge
ndfes                     1.8                      pypi_0    pypi
nest-asyncio              1.5.6              pyhd8ed1ab_0    conda-forge
netcdf-fortran            4.6.1           nompi_h4f3791c_100    conda-forge
networkx                  3.1                pyhd8ed1ab_0    conda-forge
notebook                  6.5.4              pyha770c72_0    conda-forge
notebook-shim             0.2.3              pyhd8ed1ab_0    conda-forge
numexpr                   2.7.3                    pypi_0    pypi
numpy                     1.25.0                   pypi_0    pypi
ocl-icd                   2.3.1                h7f98852_0    conda-forge
ocl-icd-system            1.0.0                         1    conda-forge
openff-amber-ff-ports     0.0.3              pyh6c4a22f_0    conda-forge
openff-forcefields        2023.06.0          pyh1a96a4e_0    conda-forge
openff-interchange        0.3.6              pyhd8ed1ab_0    conda-forge
openff-interchange-base   0.3.6              pyhd8ed1ab_0    conda-forge
openff-models             0.0.5              pyh1a96a4e_0    conda-forge
openff-nagl               0.2.2              pyhd8ed1ab_0    conda-forge
openff-toolkit            0.13.2             pyhd8ed1ab_0    conda-forge
openff-toolkit-base       0.13.2             pyhd8ed1ab_0    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                    pypi_0    pypi
openssl                   3.1.1                hd590300_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                    2.0.2                    pypi_0    pypi
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                    pypi_0    pypi
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                    9.5.0                    pypi_0    pypi
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              3.6.0              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                    pypi_0    pypi
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
pycairo                   1.24.0                   pypi_0    pypi
pycparser                 2.21               pyhd8ed1ab_0    conda-forge
pydantic                  1.10.9                   pypi_0    pypi
pyedr                     0.7.1              pyhd8ed1ab_0    conda-forge
pygments                  2.15.1             pyhd8ed1ab_0    conda-forge
pymsmt                    22.0                     pypi_0    pypi
pyparsing                 3.1.0              pyhd8ed1ab_0    conda-forge
pyrsistent                0.19.3                   pypi_0    pypi
pysocks                   1.7.1              pyha2e5f31_6    conda-forge
pytables                  3.8.0           py310hde6a235_1    conda-forge
python                    3.10.11         he550d4f_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                3.10                    3_cp310    conda-forge
pytorch                   2.0.0           cuda112py310he33e0d6_200    conda-forge
pytorch-lightning         2.0.3              pyhd8ed1ab_0    conda-forge
pytraj                    2.0.6                    pypi_0    pypi
pytz                      2023.3             pyhd8ed1ab_0    conda-forge
pyyaml                    6.0                      pypi_0    pypi
pyzmq                     25.1.0                   pypi_0    pypi
rdkit                     2023.03.2       py310h399bcf7_0    conda-forge
readline                  8.2                  h8228510_1    conda-forge
reportlab                 3.6.13                   pypi_0    pypi
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
sander                    22.0                     pypi_0    pypi
scipy                     1.10.1                   pypi_0    pypi
send2trash                1.8.2              pyh41d4057_0    conda-forge
setuptools                67.7.2             pyhd8ed1ab_0    conda-forge
six                       1.16.0             pyh6c4a22f_0    conda-forge
sleef                     3.5.1                h9b69904_2    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                2.0.16                   pypi_0    pypi
sqlite                    3.42.0               h2c6b66d_0    conda-forge
stack_data                0.6.2              pyhd8ed1ab_0    conda-forge
sympy                     1.12            pypyh9d50eac_103    conda-forge
tables                    3.8.0                    pypi_0    pypi
tbb                       2021.9.0             hf52228f_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
torch                     2.0.0.post200            pypi_0    pypi
torchmetrics              0.11.4             pyhd8ed1ab_0    conda-forge
tornado                   6.3.2                    pypi_0    pypi
tqdm                      4.65.0             pyhd8ed1ab_1    conda-forge
traitlets                 5.9.0              pyhd8ed1ab_0    conda-forge
typing-extensions         4.6.3                hd8ed1ab_0    conda-forge
typing_extensions         4.6.3              pyha770c72_0    conda-forge
typing_utils              0.1.0              pyhd8ed1ab_0    conda-forge
tzdata                    2023c                h71feb2d_0    conda-forge
unicodedata2              15.0.0                   pypi_0    pypi
urllib3                   2.0.3              pyhd8ed1ab_0    conda-forge
wcwidth                   0.2.6              pyhd8ed1ab_0    conda-forge
webencodings              0.5.1                      py_1    conda-forge
websocket-client          1.6.0              pyhd8ed1ab_0    conda-forge
wheel                     0.40.0             pyhd8ed1ab_0    conda-forge
widgetsnbextension        3.6.4              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           0.9.10            h7f98852_1003    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
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
$ pip list        
Package                       Version                      Editable project location
----------------------------- ---------------------------- ----------------------------------------------
AmberUtils                    21.0
anyio                         3.7.0
argon2-cffi                   21.3.0
argon2-cffi-bindings          21.2.0
asttokens                     2.2.1
astunparse                    1.6.3
attrs                         23.1.0
backcall                      0.2.0
backports.functools-lru-cache 1.6.4
beautifulsoup4                4.12.2
bleach                        6.0.0
cached-property               1.5.2
cachetools                    5.3.0
certifi                       2023.5.7
cffi                          1.15.1
charset-normalizer            3.1.0
click                         8.1.3
click-option-group            0.5.6
colorama                      0.4.6
comm                          0.1.3
contourpy                     1.1.0
cycler                        0.11.0
Cython                        0.29.35
debugpy                       1.6.7
decorator                     5.1.1
defusedxml                    0.7.1
edgembar                      0.2
entrypoints                   0.4
exceptiongroup                1.1.1
executing                     1.2.0
fastjsonschema                2.17.1
filelock                      3.12.2
flit_core                     3.9.0
fonttools                     4.40.0
fsspec                        2023.6.0
gmpy2                         2.1.2
greenlet                      2.0.2
idna                          3.4
importlib-metadata            6.7.0
importlib-resources           5.12.0
injector                      0.20.1
ipykernel                     6.23.2
ipython                       8.14.0
ipython-genutils              0.2.0
ipywidgets                    7.7.5
jedi                          0.18.2
Jinja2                        3.1.2
joblib                        1.2.0
jsonschema                    4.17.3
jupyter_client                8.2.0
jupyter_core                  5.3.1
jupyter-events                0.6.3
jupyter_server                2.6.0
jupyter_server_terminals      0.4.4
jupyterlab-pygments           0.2.2
jupyterlab-widgets            1.1.4
kiwisolver                    1.4.4
lightning-utilities           0.8.0
markdown-it-py                3.0.0
MarkupSafe                    2.1.3
matplotlib                    3.7.1
matplotlib-inline             0.1.6
mdtraj                        1.9.7
mdurl                         0.1.0
mistune                       3.0.0
MMPBSA.py                     16.0
mpmath                        1.3.0
munkres                       1.1.4
nbclassic                     1.0.0
nbclient                      0.8.0
nbconvert                     7.6.0
nbformat                      5.9.0
ndfes                         1.8
nest-asyncio                  1.5.6
networkx                      3.1
notebook                      6.5.4
notebook_shim                 0.2.3
numexpr                       2.7.3
numpy                         1.25.0
openff-amber-ff-ports         0+untagged.24.gf33b5cd.dirty
openff-interchange            0.3.6
openff-models                 0.0.5
openff-nagl                   0+unknown
openff-toolkit                0.13.2
openff-units                  0.2.1
openff-utilities              0.1.8
openforcefields               0+untagged.59.g0b8669f.dirty
OpenMM                        8.0.0
overrides                     7.3.1
packaging                     23.1
packmol-memgen                2023.2.24
pandas                        2.0.2
pandocfilters                 1.5.0
panedr                        0.7.1
ParmEd                        4.1.0
parso                         0.8.3
pbr                           5.11.1
pdb4amber                     22.0
pexpect                       4.8.0
pickleshare                   0.7.5
pid                           3.0.4
Pillow                        9.5.0
Pint                          0.21
pip                           23.1.2
pkgutil_resolve_name          1.3.10
platformdirs                  3.6.0
pooch                         1.7.0
prometheus-client             0.17.0
prompt-toolkit                3.0.38
psutil                        5.9.5
ptyprocess                    0.7.0
pure-eval                     0.2.2
py-cpuinfo                    9.0.0
pycairo                       1.24.0
pycparser                     2.21
pydantic                      1.10.9
pyedr                         0.7.1
Pygments                      2.15.1
pyMSMT                        22.0
pyparsing                     3.1.0
pyrsistent                    0.19.3
PySocks                       1.7.1
python-constraint             1.4.0
python-dateutil               2.8.2
python-json-logger            2.0.7
pytorch-lightning             2.0.3
pytraj                        2.0.6
pytz                          2023.3
PyYAML                        6.0
pyzmq                         25.1.0
reportlab                     3.6.13
requests                      2.31.0
rfc3339-validator             0.1.4
rfc3986-validator             0.1.1
rich                          13.4.2
sander                        22.0
scipy                         1.10.1
Send2Trash                    1.8.2
setuptools                    67.7.2
six                           1.16.0
smirnoff99frosst              0+unknown
sniffio                       1.3.0
soap                          0.0.0+37.gc97a643.dirty      /home/joshmitchell/Documents/snakes_on_a_plane
soupsieve                     2.3.2.post1
SQLAlchemy                    2.0.16
stack-data                    0.6.2
sympy                         1.12
tables                        3.8.0
terminado                     0.17.1
tinycss2                      1.2.1
torch                         2.0.0.post200
torchmetrics                  0.11.4
tornado                       6.3.2
tqdm                          4.65.0
traitlets                     5.9.0
transitions                   0.8.11
typing_extensions             4.6.3
typing-utils                  0.1.0
tzdata                        2023.3
unicodedata2                  15.0.0
urllib3                       2.0.3
wcwidth                       0.2.6
webencodings                  0.5.1
websocket-client              1.6.0
wheel                         0.40.0
widgetsnbextension            3.6.4
xmltodict                     0.13.0
zipp                          3.15.0
@lilyminium
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Ugh, this happened before and I guess I didn't properly fix it. Thanks for the report!

@Yoshanuikabundi Yoshanuikabundi mentioned this issue Jul 4, 2023
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@mattwthompson
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Maybe conda-forge/openff-nagl-feedstock#1

@lilyminium lilyminium mentioned this issue Jul 5, 2023
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@lilyminium
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Ok, I think I fixed this in the most recent release --

micromamba env create --name openff-nagl-release -c conda-forge openff-nagl
micromamba activate openff-nagl-release
python -c "import openff.nagl; print(openff.nagl.__version__)"
0.2.3

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remove quotes from prefix openforcefield/openff-nagl
3 participants
@mattwthompson @Yoshanuikabundi @lilyminium