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Install Request: PLUMED 2.current (2.9.x or 2.10) #580

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apoletayev opened this issue Jul 9, 2024 · 2 comments
Open

Install Request: PLUMED 2.current (2.9.x or 2.10) #580

apoletayev opened this issue Jul 9, 2024 · 2 comments

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@apoletayev
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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
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This would be provided via Spack.

@apoletayev
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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 apoletayev changed the title Install Request: PLUMED 2.9.x Install Request: PLUMED 2.current (2.9.x or 2.10) Jul 9, 2024
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