Requiring ambertools<23 breaks osx-arm64 install of version 0.12.0

[nielskm]

Solution to issue cannot be found in the documentation.

• I checked the documentation.

Issue

The latest version of openmmforcefields specifies ambertools<23 as a dependency. This is a problem on the osx-arm64 platform where the only available version of ambertools is 23.3.

Installed packages

_libgcc_mutex             0.1                        main  
_openmp_mutex             5.1                       1_gnu  
bzip2                     1.0.8                h7b6447c_0  
ca-certificates           2023.08.22           h06a4308_0  
expat                     2.5.0                h6a678d5_0  
ld_impl_linux-64          2.38                 h1181459_1  
libffi                    3.4.4                h6a678d5_0  
libgcc-ng                 11.2.0               h1234567_1  
libgomp                   11.2.0               h1234567_1  
libstdcxx-ng              11.2.0               h1234567_1  
libuuid                   1.41.5               h5eee18b_0  
ncurses                   6.4                  h6a678d5_0  
openssl                   3.0.11               h7f8727e_2  
pip                       23.3            py312h06a4308_0  
python                    3.12.0               h996f2a0_0  
readline                  8.2                  h5eee18b_0  
setuptools                68.0.0          py312h06a4308_0  
sqlite                    3.41.2               h5eee18b_0  
tk                        8.6.12               h1ccaba5_0  
tzdata                    2023c                h04d1e81_0  
wheel                     0.37.1             pyhd3eb1b0_0  
xz                        5.4.2                h5eee18b_0  
zlib                      1.2.13               h5eee18b_0

Environment info

active environment : openmmforcefields-test
    active env location : /home/niels/miniconda3/envs/openmmforcefields-test
            shell level : 2
       user config file : /home/niels/.condarc
 populated config files : 
          conda version : 23.5.2
    conda-build version : not installed
         python version : 3.11.4.final.0
       virtual packages : __archspec=1=x86_64
                          __cuda=12.3=0
                          __glibc=2.35=0
                          __linux=6.2.0=0
                          __unix=0=0
       base environment : /home/niels/miniconda3  (writable)
      conda av data dir : /home/niels/miniconda3/etc/conda
  conda av metadata url : None
           channel URLs : https://repo.anaconda.com/pkgs/main/linux-64
                          https://repo.anaconda.com/pkgs/main/noarch
                          https://repo.anaconda.com/pkgs/r/linux-64
                          https://repo.anaconda.com/pkgs/r/noarch
          package cache : /home/niels/miniconda3/pkgs
                          /home/niels/.conda/pkgs
       envs directories : /home/niels/miniconda3/envs
                          /home/niels/.conda/envs
               platform : linux-64
             user-agent : conda/23.5.2 requests/2.29.0 CPython/3.11.4 Linux/6.2.0-35-generic ubuntu/22.04.3 glibc/2.35
                UID:GID : 1000:1000
             netrc file : None
           offline mode : False

[mattwthompson]

That combination isn't supported because AmberTools 22 doesn't build on Apple Silicon in this infrastructure. Attempts were made (conda-forge/ambertools-feedstock#80 conda-forge/ambertools-feedstock#85) but not successfully until the 23 release (conda-forge/ambertools-feedstock#116).

You can still access this combination on Apple hardware via the CONDA_SUBDIR=osx-64 trick: https://stackoverflow.com/a/71554275/4248961

The best solution here is to update openmmforcefields to work with AmberTools 23: openmm/openmmforcefields#280

[mattwthompson]

#4 would also be a workaround for everything but GAFF

[mikemhenry]

I knew this was going to be a problem when we noticed the regressions in ambertools23 for gaff stuff, I am not sure if getting ambertools22 built on osx-arm will even be possible

[mattwthompson]

@nielskm this should be fixes in 0.14.0 and 0.14.1