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b3f8d277029c352dca6cec774aeef08c4149d708
Commit Graph

169 Commits

Author SHA1 Message Date
Achim Gsell
edba6f5d0c Merge branch 'master' of gitlab.psi.ch:Pmodules/buildblocks 2019-11-04 15:36:00 +01:00
Achim Gsell
78c106599c issue templates reviewed 2019-11-04 15:35:09 +01:00
bliven_s
b0472c9320 Merge branch 'fftw' into 'master' 
Deploy fftw/3.3.8-1

See merge request Pmodules/buildblocks!33
 2019-09-26 16:32:27 +02:00
caubet_m
5039cb6118 Merge branch 'gromacs_gpu' into 'master' 
Gromacs gpu

See merge request Pmodules/buildblocks!32
 2019-09-26 13:29:25 +02:00
Caubet Serrabou Marc
e82f6f6359 Moved gromacs and java to stable 2019-09-26 10:00:00 +02:00
Achim Gsell
daca3d9cee elpa: 2019.05.001{_omp} released as stable 2019-09-23 18:36:13 +02:00
Achim Gsell
ff7a127090 elpa: build-block added 2019-09-23 18:33:58 +02:00
Spencer Bliven
99f2c8159e Create initial NAMD/2.13 module 
The binary build lives in Tools/NAMD; the source build will be
in MPI/NAMD.
 2019-09-19 11:30:09 +02:00
Achim Gsell
f7ebd19625 OPAL: version 2.0.2 released for RHEL6 2019-09-12 17:49:19 +02:00
Achim Gsell
6291e00cf6 OPAL: variants file for Linux/RHEL6 cleaned up 2019-09-12 17:32:06 +02:00
Achim Gsell
477abecd3f boost: cleanup of variants files 2019-09-12 17:09:04 +02:00
Achim Gsell
9cd88bd9c5 boost: build-script reviewed 2019-09-12 16:57:44 +02:00
Achim Gsell
449a04e5ec boost: variants renamed to variants.rhel6 2019-09-12 16:56:49 +02:00
Spencer Bliven
ebf05cf819 Deploy fftw/3.3.8-1 
- Single (sp) and double precision (dp) variants based on the use flags
- Add merlin & merlin6 flags to indicate that the software depends on
  merlin-specific architecture features (SSE and AVX)
- Depend on most recent OpenMPI compiled for merlin5/merlin6
 2019-08-28 16:43:03 +02:00
Caubet Serrabou Marc
154daf6890 Added Gromacs 2019 with GPU support 2019-08-28 14:21:56 +02:00
Derek Feichtinger
a3b24b934e lammps using openmpi compiled for merlin6 
- based on stable_7Aug2019.tar.gz
 2019-08-27 10:02:31 +02:00
Caubet Serrabou Marc
08c8769fb6 Added Gromacs 2019 with GPU support 2019-08-23 11:20:13 +02:00
Caubet Serrabou Marc
278d04929a Added Gromacs 2019 with GPU support 2019-08-20 14:09:53 +02:00
Achim Gsell
b5d8a0feb1 MPI/dks: variant added for newer open-mpi and cuda 2019-07-12 12:03:54 +02:00
Achim Gsell
5a846868a7 MPI/dks: rewrote build-script 2019-07-12 12:03:12 +02:00
Spencer Bliven
e44ae11c70 Reinstall fftw into MPI category 
- Minor Updates based on Achim's suggestions.
 2019-04-09 14:51:32 +02:00
Spencer Bliven
80c0f57986 Move fftw to MPI category 2019-04-09 14:38:53 +02:00
Achim Gsell
177455fcb0 MPI/hdf5: releases reviewed 2019-03-11 11:38:55 +01:00
Caubet Serrabou Marc
008f79a1bf LAMMPS moved to stable 2019-01-22 13:47:39 +01:00
Achim Gsell
e190a7751f MPI/OPAL: variant OPAL/1.4.0rc1 removed 2019-01-21 17:06:58 +01:00
Achim Gsell
705d5034ba MPI/parametis fixes and new versions/variante 
- build-script reviewed
- variants for gcc/73.0 and openmpi/3.1.3, mpich/3.3 added
 2019-01-17 14:14:18 +01:00
Achim Gsell
7e51d8de14 MPI/hdf5: bugfix in build-script 2019-01-17 14:11:57 +01:00
Achim Gsell
64f90d7ddd MPI/hdf5: version 1.8.20 added with various compiler MPI combinations 2019-01-17 14:11:35 +01:00
Achim Gsell
5ff9ee5021 MPI/hdf5: version 1.10.4 added with various gcc versions, openmpi/3.1.3 and mpich/3.3 2019-01-17 14:10:46 +01:00
Achim Gsell
ac87ed23c6 MPI/hdf5: version 1.10.4 with gcc/7.3.0, openmpi/3.1.3 for macOS added 2019-01-17 14:09:32 +01:00
Achim Gsell
9ddcbfd23a MPI/boost: version 1.68.0 added build without Python 2019-01-17 13:55:38 +01:00
Achim Gsell
977f6ca911 MPI/amrex: added 2019-01-17 13:55:07 +01:00
Achim Gsell
5e57fdf370 MPI/boost: build without Python, patch required for macOS and GCC added 2019-01-17 13:53:34 +01:00
Achim Gsell
51e38ec9dc MPI/OPAL: set release of old release candidates to deprecated 2019-01-17 12:08:31 +01:00
gsell
b52f4f1e30 MPI/OPAL: consolidate variants files 2019-01-17 12:01:37 +01:00
Caubet Serrabou Marc
1a8cae91b6 Added package KSPACE for LAMMPS 2018-11-29 16:23:21 +01:00
Caubet Serrabou Marc
969dab3d53 Added Quantum Espresso 2018-11-28 11:47:10 +01:00
Caubet Serrabou Marc
fb8eca99c8 Added qe/6.3 Quantum Espresso 2018-11-23 16:27:43 +01:00
Caubet Serrabou Marc
83aac7f8c7 New lammps 2018.11_merlin 2018-11-23 11:09:28 +01:00
Caubet Serrabou Marc
0b52dac4c6 Gromacs 2018.3 MPI, remove Gromacs from SandBox 2018-10-18 14:35:57 +02:00
Achim Gsell
27158e5123 MPI/hdf5: call to 'pbuild::make_all()' removed in build-scripts 2018-10-16 10:10:06 +02:00
Achim Gsell
c2a9db40dc obsolete files 'with_modules' removed 2018-10-16 10:08:32 +02:00
Achim Gsell
b74fd7bce4 build-scripts reviewed 2018-10-11 23:08:23 +02:00
Achim Gsell
4fe07cd255 MPI/hdf5 
- some strange comments removed in build-script
 2018-10-11 17:50:30 +02:00
Achim Gsell
dada9a1bd7 MPI/parmetis 
- build-script reviewed
- variant for version 3.2.0 with gcc/7.3.0, openmpi/3.0.1 added
- variants for version 4.0.3 with gcc/7.3.0, openmpi/3.0.1,3.1.2 added
 2018-10-11 11:00:36 +02:00
Achim Gsell
7f40868341 MPI/lammps 
- build-script reviewed
 2018-10-11 10:58:08 +02:00
Achim Gsell
3ea151daa4 MPI/hdf5 
- build-script reviewed
 2018-10-11 10:57:22 +02:00
Achim Gsell
faf7332598 MPI/hdf5 
- variant added for version 1.10.1 with  pgi/18.5, pgi-mpi/18.5
- variant added for version 1.10.3 with gcc/7.3.0, openmpi/3.1.2
- variant added for version 1.10.3 with ntel/17.4, intel-mpi/17.4
 2018-10-11 10:56:48 +02:00
Achim Gsell
4cb96ae9d5 MPI/hdf5 
- release all variants for Darwin as stable
 2018-10-11 10:54:37 +02:00
Achim Gsell
874657977a MPI/boost 
- added
 2018-10-11 10:53:54 +02:00