AmberTools24 is ready.

[dacase]

Comment:

Just as an FYI: release candidates for AmberTools24 will be coming soon (late March, 2024). My general recommendation is that people here wait for the second or third candidate (early April: I'll post release notices here) for any initial problems to settle down. We are hoping for a final release by the end of April, with a conda-forge package available either then or shortly thereafter.

I want to thank again all of the folks who have been working on this over the years. Please don't hesitate to contact me with problems -- I've made other conda packages, but am no expert at it. On the other hand, I can often help with code content or compatibility issues that may arise.

[mattwthompson]

@dacase NumPy 2.0 will be released within the next few weeks or months. There's an RC build of it that's available on an off-label channel (conda-forge/label/numpy_dev). Something like

mamba install -c "numpy=2.0.0rc1" -c conda-forge/label/numpy_dev -c conda-forge

would bring it down.

[dacase]

Sounds like we will have to deal with NumPy issues after the AmberTools24 release, which will be later this month. But as soon as we get the current code changes, one could think about testing with NumPy 2.0, so your suggestion is a good one.

FYI: we are currently at Release Candidate 2 for AmberTools24. I've not announced anything here, since things are still changing quickly, and it would probably be time-wasting to build on conda-forge right now -- I expect the build itself would succeed, but some tests would fail.
If anyone would like instructions on how to download RC2, post a note here -- there is nothing secret here, and maybe finding any conda-forge related problems sooner rather than later would be helpful. I just am hoping to make the transition as smooth as possible.

[njzjz]

If anyone would like instructions on how to download RC2, post a note here

I need that to test whether merzlab/QUICK#343 has been fixed.

[dacase]

You can download Release Candidate 2 here: https://ambermd.org/downloads/AmberTools24_rc2.tar.bz2. Subsequent steps should be identical to AmberTools23. Of course, there are no updates to download. I'll try to answer questions if I can.

[dacase]

You can download Release Candidate 3 here: https://ambermd.org/downloads/AmberTools24_rc3.tar.bz2. Subsequent steps should be identical to AmberTools23. Of course, there are no updates to download. I'll try to answer questions if I can.

I think this release candidate is stable enough to be an input for conda-forge.

[dacase]

Update: we are having lots of problems with the ambermd.org webpage. You can instead download
AmberTools24 Release candidate 3 here:
https://casegroup.rutgers.edu/downloads/AmberTools24_rc3.tar.bz2

[dacase]

You can download Release Candidate 4 here: https://ambermd.org/downloads/AmberTools24_rc4.tar.bz2.

This should be very close to the final release. There will be a few changes to the Reference Manual, but that is not included in the conda package -- users get that directly from the ambermd.org webpage.

I should understand/learn how to build the conda-forge package myself, but it would be great if someone with more experience were to try this. I'm happy to kick the tires (run the full test suite) on any candidate package.

[dacase]

You can download Release Candidate 5 here: https://ambermd.org/downloads/AmberTools24_rc5.tar.bz2.

Although it still says "rc5", this is in fact the final tarball for AmberTools24. It would be great to see what the conda-forge build system thinks of this. I'm happy to help, especially with testing of the resultant binaries, but don't have the requisite experience to build things myself.

[mattwthompson]

Working on it here #141