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Package Details: ambertools 24.00-1
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| Git Clone URL: | https://aur.archlinux.org/ambertools.git (read-only, click to copy) |
|---|---|
| Package Base: | ambertools |
| Description: | Biomolecular simulation package (tools only) |
| Upstream URL: | http://ambermd.org/ |
| Licenses: | GPL-3.0-or-later AND LGPL-3.0-or-later AND BSD-3-Clause AND MIT |
| Submitter: | dviktor |
| Maintainer: | yitzi (vedranmiletic) |
| Last Packager: | vedranmiletic |
| Votes: | 2 |
| Popularity: | 0.000000 |
| First Submitted: | 2019-05-05 18:23 (UTC) |
| Last Updated: | 2024-09-24 06:08 (UTC) |
Dependencies (18)
- blas (blis-cblas-openmpAUR, blis-cblasAUR, aocl-blis-aoccAUR, blas-gitAUR, atlas-lapackAUR, blas-aocl-gccAUR, blas-aocl-aoccAUR, aocl-blisAUR, blis-gitAUR, blisAUR, openblas-lapackAUR, blas-mklAUR, blas-openblas)
- boost (boost-gitAUR)
- bzip2 (bzip2-gitAUR)
- fftw (fftw-amdAUR)
- gcc13-libs
- lapack (aocl-libflame-aoccAUR, lapack-gitAUR, atlas-lapackAUR, blas-aocl-gccAUR, blas-aocl-aoccAUR, aocl-libflameAUR, openblas-lapackAUR, blas-mklAUR, blas-openblas)
- netcdf (netcdf-openmpi)
- python-scipy (python-scipy-mkl-binAUR, python-scipy-gitAUR, python-scipy-mklAUR)
- readline (readline-gitAUR)
- tk (tk-fossilAUR)
- zlib (zlib-ng-compat-gitAUR, zlib-gitAUR, zlib-ng-compatAUR)
- cmake (cmake-gitAUR) (make)
- cython (cython-gitAUR, cython0AUR) (make)
- gcc13-fortran (make)
- cuda (cuda11.1AUR, cuda-12.2AUR, cuda12.0AUR, cuda11.4AUR, cuda11.4-versionedAUR, cuda12.0-versionedAUR) (optional) – GPU acceleration support
- mpichAUR (optional) – MPI support
- openmpi (openmpi-gitAUR) (optional) – MPI support
- python-mpi4py (python-mpi4py-intelAUR) (optional) – MPI support (Python tools)
Latest Comments
1 2 Next › Last »
vedranmiletic commented on 2024-09-24 06:19 (UTC)
Version is now upgraded to 24.
@sstac it seems that ParmEd is bundled with AmberTools, but that version is likely incompatible with Arch Linux's NumPy version: https://github.com/ParmEd/ParmEd/issues/1364 I will consider the options (patching bundled version vs providing a separate package), but I can't promise an ETA.
vedranmiletic commented on 2024-08-26 08:42 (UTC)
@sstac It should run out of the box, but there are obviously edge cases like the one you mention. Since there is no python-parmed package at the moment, ambertools package can't depend on it.
There is a link to AmberTools24 archive in the following issue: https://github.com/conda-forge/ambertools-feedstock/issues/135 I am working on getting it packaged in the near future.
sstac commented on 2024-07-02 09:15 (UTC)
Hello!
Launching 'pdb4amber' utility reports a missing parmed module error. The issue gets resolved after manually installing that python module and adding it to $PYTHONPATH. Are the issues of missing modules which have to be added later normal or should the package run out of the box?
vedranmiletic commented on 2024-05-06 18:58 (UTC)
I am aware that AmberTools 24 is out.
I am just waiting for it to be released on Conda to get a proper download URL like https://ambermd.org/downloads/AmberTools23_rc6.tar.bz2 for the release tarball.
vedranmiletic commented on 2022-01-31 17:34 (UTC)
I get a different build failure:
Any ideas?
Maxwell23 commented on 2021-08-24 08:59 (UTC)
@dviktor Relevant part of log with error when compiling in single thread (with makepkg, building by hand):
:(
dviktor commented on 2021-08-23 19:23 (UTC)
@Maxwell23 can you try to build by hand, with
makepkg, without using AUR helpers?Maxwell23 commented on 2021-08-22 21:54 (UTC) (edited on 2021-08-22 21:55 (UTC) by Maxwell23)
Relevant part of log with error when compiling in single thread (sorry for russian part):
dviktor commented on 2021-08-21 12:20 (UTC)
that error log isn't full. try to compile in single thread (MAKEFLAGS=j1) and post relevant part of log with error, please
Maxwell23 commented on 2021-08-19 21:35 (UTC) (edited on 2021-08-19 21:38 (UTC) by Maxwell23)
Please help me. I get an error when trying to emerge AmberTools:
[ 35%] Built target cpptraj_common_objmake: *** [Makefile:156: all] Error 2What should I do?
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