David A Case

OK: it turns out to be pretty simple to build a conda package, at least for `cpptraj` itself -- i.e. not yet with MPI or cuda support. I had to...

Update: I now have a cpptraj conda package built for osx-64 as well as linux-64. Only changes were another small tweak to readline, plus one missing header. On linux, tests...

Various notes about the current status of a cpptraj conda package; this is mostly notes to myself and Dan. * I pretty much have everything working (but see below) on...

Some more notes: * I now have openmp working on osx-64, i.e. making cpptraj.OMP. This only works for conda builds. If a user wants to compile cpptraj.OMP outside the conda...

I need to learn more about pull requests....I created one, but it ended up saying that it was a request to merge the `conda` branch at `gihub.com/dacase/cpptraj` to the `master`...

OK: but what if I was making a pull request to a target repository where I had no write access? And, in spite of formal permissions, I view Amber-MD/cpptraj as...

Thanks. I used the "create pull request" button (under pull requests), rather than the "contribute button (which is not green in my browser). But the latter seems more correct. It...

Some progress: I have my shiny new MacBook Air with an M2 chip, and can now start making conda packages for osx-arm64. All is not yet perfect: I got osx-64...

Yet another update: I've have been spending my time getting a conda package built for the full AmberTools24 suite. The linux-64 one is done and tested, and I think I...

On Sat, Dec 10, 2022, ursulap wrote: >I am trying to install the MD program Amber22. I am at the 3rd step of the >process,"make install" (the first is just...