Install Request: PLUMED 2.current (2.9.x or 2.10)

[apoletayev]

I would like to ask for a more recent version of PLUMED for Young. I would attempt myself but am very wary of messing up the blas and lapack, which would make it slow and defeat the purpose.

Current version: PLUMED 2.9.1 (with modules) at https://github.com/plumed/plumed2/releases/tag/v2.9.1
Latest on Young: PLUMED 2.7.2 (with as far as I can tell only the crystallization module)
Most recent build script found: https://github.com/UCL-RITS/rcps-buildscripts/blob/4404e4481e4d6c2491ddd26bb750150e6cd7cbe0/plumed-2.7.2_install

Cluster: Young

PLUMED is the code of choice for enhanced sampling simulations.

License: open source, LGPL-3.0.

Equally as important for me as the version is the inclusion of all additional modules as I would use a large bunch of them (for example, at least the pytorch, ves, and opes modules immediately off the top of my head). The current installation only includes the crystallization module.
Configuring the install to include modules is documented here: https://www.plumed.org/doc-master/user-doc/html/_installation.html#additional-modules
or with --enable-modules=all

A big thank you!

[heatherkellyucl]

This would be provided via Spack.

[apoletayev]

If it saves time, I could in principle wait until PLUMED 2.10 is officially out as the changes implemented from 2.9 to 2.10 are likely very useful.

Major changes: https://www.plumed.org/doc-master/user-doc/html/_c_h_a_n_g_e_s-2-10.html
Pre-release on GitHub (they say they are planning for user release for the end of July): https://github.com/plumed/plumed2/releases/tag/v2.10a

[apoletayev]

Hello, and happy 2025! I would like to follow up on this install request. It would really, really help my work if there is a new PLUMED on Young with all the PLUMED modules included. Versions 2.9 and onwards have support for python and pytorch, which enables simulations I cannot otherwise perform at all.

Back in July 2024 when I started this request I was bumping against the lack of several key modules in the Young install, and was looking forward to the new python+pytorch capabilities in PLUMED. Over the past six months, this has become more urgent. When I originally started this request in July, I thought 2.10 would be soon out, but 6 months later that has not happened. I do not think I can wait for that, and I would just really appreciate any 2.9.x PLUMED with all modules and python+pytorch connections.

Most recent release: https://github.com/plumed/plumed2/releases/tag/v2.9.2
2.10 pre-release I would be happy to work with: https://github.com/plumed/plumed2/releases/tag/v2.10b

python and pytorch for PLUMED: https://www.plumed.org/doc-v2.9/user-doc/html/_p_y_t_o_r_c_h.html this involves as far as I can tell having a pytorch version available and environment variables set for PLUMED installation. This would be very, very helpful.

To enable all other modules on install: https://www.plumed.org/doc-master/user-doc/html/_installation.html#additional-modules or with--enable-modules=all