Openff-toolkit: conda install -c omnia openforcefield installs 0.0.4
Describe the bug
When I try to install openforcefield, very old 0.0.4 is installed.
To Reproduce
Create empty conda env (note that I don't force it to use any specific Python, conda chooses itself):
conda create --name openff
conda activate openff
Call:
conda install -c omnia openforcefield
Computing environment (please complete the following information):
- Operating system RedHat 7
- Output of running
conda list
# Name Version Build Channel
_libgcc_mutex 0.1 main
alabaster 0.7.12 py36_0
ambertools 18.0 0 omnia
babel 2.9.0 pyhd3eb1b0_0
blas 1.0 mkl
blosc 1.20.1 hd408876_0
brotlipy 0.7.0 py36h27cfd23_1003
bzip2 1.0.8 h7b6447c_0
ca-certificates 2020.10.14 0
certifi 2020.12.5 py36h06a4308_0
cffi 1.14.4 py36h261ae71_0
chardet 3.0.4 py36h06a4308_1003
cryptography 3.2.1 py36h3c74f83_1
cycler 0.10.0 py36_0
cython 0.29.21 py36h2531618_0
dbus 1.13.18 hb2f20db_0
decorator 4.4.2 py_0
docutils 0.16 py36_1
expat 2.2.10 he6710b0_2
fftw3f 3.3.4 2 omnia
fontconfig 2.13.0 h9420a91_0
freetype 2.10.4 h5ab3b9f_0
glib 2.66.1 h92f7085_0
gst-plugins-base 1.14.0 hbbd80ab_1
gstreamer 1.14.0 hb31296c_0
hdf5 1.10.4 hb1b8bf9_0
icu 58.2 he6710b0_3
idna 2.10 py_0
imagesize 1.2.0 py_0
intel-openmp 2020.2 254
jinja2 2.11.2 py_0
jpeg 9b h024ee3a_2
kiwisolver 1.3.0 py36h2531618_0
lcms2 2.11 h396b838_0
ld_impl_linux-64 2.33.1 h53a641e_7
libedit 3.1.20191231 h14c3975_1
libffi 3.3 he6710b0_2
libgcc 7.2.0 h69d50b8_2
libgcc-ng 9.1.0 hdf63c60_0
libgfortran-ng 7.3.0 hdf63c60_0
libpng 1.6.37 hbc83047_0
libstdcxx-ng 9.1.0 hdf63c60_0
libtiff 4.1.0 h2733197_1
libuuid 1.0.3 h1bed415_2
libxcb 1.14 h7b6447c_0
libxml2 2.9.10 hb55368b_3
libxslt 1.1.34 hc22bd24_0
lxml 4.6.2 py36h9120a33_0
lz4-c 1.9.2 heb0550a_3
lzo 2.10 h7b6447c_2
markupsafe 1.1.1 py36h7b6447c_0
matplotlib 3.3.2 0
matplotlib-base 3.3.2 py36h817c723_0
mdtraj 1.9.1 py36_0 omnia
mkl 2020.2 256
mkl-service 2.3.0 py36he8ac12f_0
mkl_fft 1.2.0 py36h23d657b_0
mkl_random 1.1.1 py36h0573a6f_0
mmpbsa-py 16.0 pypi_0 pypi
mock 4.0.2 py_0
ncurses 6.2 he6710b0_1
networkx 2.5 py_0
numexpr 2.7.1 py36h423224d_0
numpy 1.19.2 py36h54aff64_0
numpy-base 1.19.2 py36hfa32c7d_0
numpydoc 1.1.0 pyhd3eb1b0_1
olefile 0.46 py36_0
openforcefield 0.0.4 py36_1 omnia
openmm 7.4.2 py36_cuda101_rc_1 omnia
openmoltools 0.8.5 py36_0 omnia
openssl 1.1.1h h7b6447c_0
packaging 20.7 pyhd3eb1b0_0
packmol-memgen 0.9.9a0 pypi_0 pypi
pandas 1.1.3 py36he6710b0_0
parmed 3.0.0+57.g74a84d30 pypi_0 pypi
pcre 8.44 he6710b0_0
pdb4amber 1.6.dev0 pypi_0 pypi
pillow 8.0.1 py36he98fc37_0
pip 20.3.1 py36h06a4308_0
pycparser 2.20 py_2
pygments 2.7.3 pyhd3eb1b0_0
pymsmt 18.0 pypi_0 pypi
pyopenssl 20.0.0 pyhd3eb1b0_1
pyparsing 2.4.7 py_0
pyqt 5.9.2 py36h05f1152_2
pysocks 1.7.1 py36h06a4308_0
pytables 3.6.1 py36h71ec239_0
python 3.6.12 hcff3b4d_2
python-dateutil 2.8.1 py_0
pytraj 2.0.3 pypi_0 pypi
pytz 2020.4 pyhd3eb1b0_0
qt 5.9.7 h5867ecd_1
readline 8.0 h7b6447c_0
requests 2.25.0 pyhd3eb1b0_0
sander 16.0 pypi_0 pypi
scipy 1.5.2 py36h0b6359f_0
setuptools 51.0.0 py36h06a4308_2
sip 4.19.8 py36hf484d3e_0
six 1.15.0 py36h06a4308_0
snowballstemmer 2.0.0 py_0
sphinx 3.2.1 py_0
sphinxcontrib-applehelp 1.0.2 py_0
sphinxcontrib-devhelp 1.0.2 py_0
sphinxcontrib-htmlhelp 1.0.3 py_0
sphinxcontrib-jsmath 1.0.1 py_0
sphinxcontrib-qthelp 1.0.3 py_0
sphinxcontrib-serializinghtml 1.1.4 py_0
sqlite 3.33.0 h62c20be_0
tk 8.6.10 hbc83047_0
tornado 6.1 py36h27cfd23_0
urllib3 1.25.11 py_0
wheel 0.36.1 pyhd3eb1b0_0
xz 5.2.5 h7b6447c_0
zlib 1.2.11 h7b6447c_3
zstd 1.4.5 h9ceee32_0
Additional context
When I try to force it to install the newer one:
(openff) -bash-4.2$ conda install -c omnia openforcefield=0.8.1
Collecting package metadata (current_repodata.json): done
Solving environment: failed with initial frozen solve. Retrying with flexible solve.
Solving environment: failed with repodata from current_repodata.json, will retry with next repodata source.
Collecting package metadata (repodata.json): done
Solving environment: failed with initial frozen solve. Retrying with flexible solve.
Solving environment: -
Found conflicts! Looking for incompatible packages.
This can take several minutes. Press CTRL-C to abort. failed
UnsatisfiableError:
mieczyslaw
All 7 comments
I'm willing to bet its because you don't have conda-forge as one of your Conda channels of a higher priority. Most of the omnia packages also require conda-forge as a searchable channel (and higher priority than omnia) to get dependencies, which is probably why it resolves to an older version which relied only on omnia, and maybe defaults.
Try conda install -c conda-forge -c omnia openforcefield and se if that resolves a higher version.
Lnaden
on 8 Dec 2020
Brilliant! Thank you for helping me so so quickly! Yes, it works.
Tried before conda-forge only, but it didn't work neither.
It would be worth updating the page here with another channel in the install command:
https://anaconda.org/omnia/openforcefield
Thanks!
mieczyslaw
on 8 Dec 2020
I'm not sure anyone actually has the ability to control what is in the "Installers" block on Anaconda Cloud, at least I don't think we do. It's auto generated from uploading a package to it.
The main install instructions for OpenForceField are here in case you need to share them: https://open-forcefield-toolkit.readthedocs.io/en/latest/installation.html
Lnaden
on 8 Dec 2020
I also can't find any way to control that, and it looks boilerplate across a bunch of projects I've checked. I can see why it'd be frustrating to users, and even the first thing I'd guess to click on is a broken link (below). Hopefully the coming conda-forge migration can make this process smoother.
mattwthompson
on 8 Dec 2020
Thanks for chiming in, @Lnaden, and I'm glad we've got the installation working for you, @mieczyslaw.
Unfortunately, we don't have access to the text shown there, but as @mattwthompson said, we'll be fully migrating to conda-forge in the coming weeks, so the end of the omnia channel is nigh.
I'm going to go ahead and close this issue, but feel free to reopen if you continue having installation issues.
j-wags
on 8 Dec 2020
No problem, @j-wags, I am the one directly responsible for Omnia's dependency on c-f, so I am the bringer of confusion basically.
Lnaden
on 8 Dec 2020
Thanks all for your great help!
mieczyslaw
on 8 Dec 2020
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Most helpful comment
Thanks for chiming in, @Lnaden, and I'm glad we've got the installation working for you, @mieczyslaw.
Unfortunately, we don't have access to the text shown there, but as @mattwthompson said, we'll be fully migrating to conda-forge in the coming weeks, so the end of the
omniachannel is nigh.I'm going to go ahead and close this issue, but feel free to reopen if you continue having installation issues.