NWChem installation through MacPorts (work in progress)

[isolated-matrix]

After lots of headaches, roadblocks and head scratching, we have finally gotten a semi-working Portfile which will install NWChem through MacPorts. This may be useful for anyone who uses MacPorts but, to get it installed via Homebrew, had to double up on dependencies.

The Portfile has not been uploaded to the MacPorts server yet because, quite frankly, there are a few problems with it we cannot solve. Therefore, it's important to note a few things if you want to use it:

• The installation is hardcoded to use OpenMPI. I believe this isn't such a problem, considering the apt version of NWChem seems to be only available for OpenMPI as well. However, it is hardcoded to use openmpi-gcc15 specifically. This was necessary because, for some reason, MacPorts keeps defaulting to openmpi-clang22 (for me, at least), and Clang doesn't seem to work. If you want to use a different version of gcc, you can edit the Portfile: lines 65, 72 and 158 are where the openmpi version is set; just change it to whichever gcc version you have installed (with openmpi, of course).
• You have to install the scalapack dependency prior to installing NWChem. For some reason, if you allow the Portfile to install it as a dependency automatically, it will install it incorrectly, defaulting to an mpich and Clang variant. To make sure you have the correct version, install scalapack before you install NWChem with the following command:

sudo port install scalapack +gfortran+openblas+openmpi

• Unfortunately, whatever I do, I can't seem to get MacPorts to use gcc to install both the NWChem and GA part of the installation through the Portfile alone (it always defaults to Clang for GA). So, if you do decide to install NWChem with this Portfile, you need to install it using this command:

sudo port install +gcc15 # or whichever gcc version you want to use

So, if all that doesn't frighten you away, you should be able to install NWChem through the Portfile (and patch file) attached below. To install it, all you should need to do is cd into the nwchem directory and then use the command above.

If you want to be really fancy (or if you already have it set up), you can add it to a local MacPorts repository and index it there (https://guide.macports.org/#development.local-repositories). That way, it will come up in a search and you can use this command to install it from any directory you like:

sudo port install nwchem +gcc15

If all works as it should, you should be able to run NWChem as normal (no additional setup required).

Let me know if there are any problems. And, if anyone has any ideas on how to fix the issues with the Portfile, let us know! You can find the entire journey chronicled here: macports/macports-ports#27890. As you can see, we're at the end of our wisdom, as far as this is concerned.

nwchem.zip