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Author SHA1 Message Date
Lukas Krupcik
6aebeeac3d new file: f/Forge/Forge-21.1.3-test.eb 
new file:   o/OpenFOAM/OpenFOAM-9-foss-2021a.eb
	modified:   o/OpenMPI/OpenMPI-4.1.2-NVHPC-22.2-CUDA-11.6.0-v2.eb
	modified:   o/OpenMPI/OpenMPI-4.1.2-NVHPC-22.2-CUDA-11.6.0.eb
	new file:   u/UCX/UCX-1.12.0-GCC-10.2.0-CUDA-11.6.0.eb
	new file:   u/UCX/UCX-1.12.0-NVHPC-22.2-CUDA-11.6.0.eb
 2022-03-14 18:46:35 +01:00
Lukas Krupcik
93279e24aa Merge branch 'it4i-barbora' 2022-03-09 12:07:24 +01:00
Lukas Krupcik
2dbd2c74c4 Merge branch 'it4i-karolina' 2022-03-09 12:07:24 +01:00
Lukas Krupcik
e570a59ff0 new file: s/SciPy-bundle/SciPy-bundle-2021.05-OpenMPI-4.1.1.eb 2022-03-09 12:07:05 +01:00
Lukas Krupcik
0b67bdf793 new file: n/NCCL/NCCL-2.11.4-gcccuda-2019b.eb 
new file:   n/NCCL/NCCL-2.12.7-GCC-10.2.0-CUDA-11.6.eb
 2022-03-09 12:06:54 +01:00
Lukas Krupcik
d0fefdefde Merge branch 'it4i-barbora' 2022-03-07 10:59:47 +01:00
Lukas Krupcik
19cb808385 Merge branch 'it4i-karolina' 2022-03-07 10:59:47 +01:00
Lukas Krupcik
bc435108fa Merge branch 'master' of code.it4i.cz:sccs/easyconfigs-it4i into it4i-barbora 2022-03-07 10:59:04 +01:00
Lukas Krupcik
d22ce5028d new file: l/libnsl/libnsl-1.3.0-GCCcore-10.3.0.eb 
new file:   q/QMCPACK/QMCPACK-3.13.0-intel-2020b-Python-3.8.6.eb
 2022-03-07 10:59:02 +01:00
Lukas Krupcik
b84289c4ff Merge branch 'master' of code.it4i.cz:sccs/easyconfigs-it4i into it4i-karolina 2022-03-07 10:58:51 +01:00
Lukas Krupcik
efe0c6f353 new file: r/rocm-cuda2hip/rocm-cuda2hip-5.0.2-gcccuda-2020b.eb 2022-03-07 10:58:51 +01:00
Lukáš Krupčík
0ed56ad46d Merge branch 'master' into 'master' 
add Blender-3.0.1-GCC-10.3.0.eb

See merge request sccs/easyconfigs-it4i!34
 2022-03-07 10:56:09 +01:00
Milan Jaros
2c514bed7f add Blender-3.0.1-GCC-10.3.0.eb 2022-03-07 10:31:56 +01:00
easybuild
9e65728e88 new file: a/Automake/Automake-1.16.4.eb 
new file:   b/BEEF/BEEF-0.1.1-intel-2020b.eb
	deleted:    b/Bison/Bison-3.0.4.eb
	new file:   b/BoltzTraP2/BoltzTraP2-20.7.1-intel-2020b-Python-3.8.6.eb
	new file:   c/CUDAcore/CUDAcore-11.6.0.eb
	new file:   f/Forge/Forge-21.1.3.eb
	deleted:    f/flex/flex-2.6.4.eb
	modified:   g/GROMACS/GROMACS-2020.4-fosscuda-2020b-PLUMED-2.7.0-patch.eb
	deleted:    m/M4/M4-1.4.17.eb
	deleted:    m/M4/M4-1.4.18.eb
	new file:   n/NVHPC/NVHPC-22.2.eb
	new file:   o/Octave/Octave-6.4.0-intel-2020b-without-X11.eb
	new file:   o/OpenMPI/OpenMPI-4.0.6-NVHPC-22.2-CUDA-11.6.0.eb
	new file:   o/OpenMPI/OpenMPI-4.1.2-NVHPC-22.2-CUDA-11.6.0-v2.eb
	new file:   o/OpenMPI/OpenMPI-4.1.2-NVHPC-22.2-CUDA-11.6.0.eb
	new file:   o/OpenSSL/OpenSSL-1.1.eb
	new file:   p/Python/Python-3.9.6-GCCcore-11.2.0-NetKet.eb
	modified:   p/protobuf/protobuf-2.5.0.eb
	new file:   s/Singularity/Singularity-3.8.6.eb
	new file:   u/UCX/UCX-1.11.2-GCC-10.2.0-CUDA-11.6.0.eb
	new file:   u/UCX/UCX-1.11.2-NVHPC-22.2-CUDA-11.6.0.eb
	new file:   v/VTK/VTK-9.1.0-intel-2020b-Python-3.8.6.eb
	deleted:    z/zlib/zlib-1.2.11.eb
 2022-03-04 13:15:08 +01:00
easybuild
536c92481f new file: a/aria2/aria2-1.35.0-GCCcore-10.3.0.eb 
new file:   b/BLIS/BLIS-0.8.1_fix_dgemm-fpe-signalling-on-broadwell.patch
	new file:   b/BLIS/BLIS-2.2-GCCcore-10.2.0.eb
	new file:   b/BLIS/BLIS-2.2-amd_fix-undefined-reference-blist-abort.patch
	new file:   b/BLIS/BLIS-3.0.1-GCCcore-10.2.0.eb
	new file:   b/Biopython/Biopython-1.72-foss-2020b-Python-2.7.18.eb
	new file:   c/Cordax/Cordax-1.0-Python-2.7.18.eb
	new file:   d/DFTB+/DFTB+-21.2-intel-2020b-Python-3.8.6.eb
	new file:   d/DFTB+/DFTB+-21.2-intel-2020b-TB.eb
	new file:   d/Dakota/Dakota-6.15.0-fix_lapack_detection.patch
	new file:   d/Dakota/Dakota-6.15.0-foss-2021b.eb
	new file:   d/Dakota/Dakota-6.15.0-intel-2021b.eb
	new file:   e/ELPA/ELPA-2020.11.001-fosscuda-2020b.eb
	new file:   f/FoldX/FoldX-5.0.eb
	new file:   f/Forge/Forge-21.1.3.eb
	new file:   g/GROMACS/GROMACS-2018.8-fosscuda-2020b-PLUMED-2.5.6-switch.eb
	new file:   g/GROMACS/GROMACS-2021.4-foss-2020b-PLUMED-2.7.3.eb
	new file:   h/HDF5/HDF5-1.12.1-NVHPC-21.11.eb
	new file:   h/HDF5/HDF5-1.12.1-foss-2021b-parallel.eb
	new file:   h/HDF5/HDF5-1.12.1-iimpi-2021b.eb
	new file:   h/HDF5/HDF5-1.12.1-intel-2021b-parallel.eb
	new file:   h/HyperQueue/HyperQueue-0.8.0.eb
	new file:   h/Hypre/Hypre-2.23.0-intel-2020b.eb
	new file:   h/h5py/h5py-3.6.0-intel-2021b.eb
	new file:   l/LAPACK/LAPACK-3.10.0-GCC-11.2.0.eb
	new file:   l/libFLAME/libFLAME-5.2.0-GCCcore-10.2.0.eb
	new file:   m/MaSuRCA/MaSuRCA-4.0.7-foss-2020a-Perl-5.30.2.eb
	new file:   m/Molpro/Molpro-mpp-2022.1.1.linux_x86_64_mpipr.eb
	new file:   m/Molpro/Molpro-mpp-2022.1.1.linux_x86_64_sockets.eb
	new file:   n/nompi/nompi-2022a.eb
	new file:   o/ORCA/ORCA-5.0.3-OpenMPI-4.1.1.eb
	modified:   o/Octopus/Octopus-11.3-intel-2020b-mpi.eb
	new file:   o/OpenCV/OpenCV-4.5.3-foss-2021a-CUDA-11.3.1-contrib.eb
	new file:   o/OpenCV/OpenCV-4.5.5-foss-2021a-CUDA-11.4.1-contrib.eb
	new file:   o/OpenMPI/OpenMPI-4.1.1-GCC-11.2.0.eb
	new file:   o/OpenMPI/OpenMPI-4.1.2-GCC-11.2.0-Java-1.8.0_221.eb
	new file:   o/OpenMPI/OpenMPI-4.1.2-GCC-11.2.0.eb
	modified:   p/PETSc/PETSc-3.14.4-intel-2020b.eb
	modified:   p/PLUMED/PLUMED-2.5.6-fosscuda-2020b-patch.eb
	new file:   p/PLUMED/PLUMED-2.5.6-fosscuda-2020b-switch.eb
	new file:   p/PLUMED/PLUMED-2.7.3-foss-2020b.eb
	modified:   p/phonopy/phonopy-2.12.0-conda.eb
	modified:   q/QMCPACK/QMCPACK-3.11.0-intel-2020b-Python-3.8.6.eb
	new file:   q/QMCPACK/QMCPACK-3.12.0-intel-2020b-Python-3.8.6.eb
	new file:   q/QMCPACK/QMCPACK-3.12.0-intel-2021b-Python-3.9.6-lowopt.eb
	new file:   q/QMCPACK/QMCPACK-3.13.0-intel-2020b-Python-3.8.6.eb
	new file:   q/QuantumESPRESSO/QuantumESPRESSO-6.7-intel-2021a.eb
	new file:   q/QuantumESPRESSO/QuantumESPRESSO-7.0-NVHPC-21.9.eb
	new file:   r/rocm-cuda2hip/rocm-cuda2hip-4.3.1-gcccuda-2020b.eb
	new file:   s/ScaLAPACK/ScaLAPACK-2.2-NVHPC-21.11.eb
	new file:   t/Tango/Tango.eb
	new file:   t/Tensorflow/TensorFlow-2.5.0-fosscuda-2020b.eb
	new file:   v/VASP/VASP-5.4.1-24Jun15-intel-2020b.eb
	new file:   w/Waltz/Waltz.eb
	new file:   y/Yambo/Yambo-5.0.4-intel-2020a.eb
 2022-03-04 13:14:37 +01:00
Lukas Krupcik
4c3a9ecb83 Merge branch 'it4i-barbora' 2022-01-05 10:06:25 +01:00
Lukas Krupcik
a5da52569c new file: d/DFTB+/DFTB+-21.2-intel-2020b.eb 
deleted:    d/DFTB+/DFTB+-21.2-intel-2020b-Python-3.8.6.eb
 2022-01-05 10:05:39 +01:00
Lukas Krupcik
eca273f72b Merge branch 'it4i-barbora' 2022-01-05 09:51:09 +01:00
Lukas Krupcik
e7a487038f Merge branch 'it4i-karolina' 2022-01-05 09:51:09 +01:00
Lukas Krupcik
188a17c6ab new file: d/DFTB+/DFTB+-21.2-intel-2020b-Python-3.8.6.eb 2022-01-05 09:50:14 +01:00
Lukas Krupcik
a49b71afca new file: a/AOCC/AOCC-3.2.0-GCCcore-11.2.0.eb 
new file:   c/CP2K/CP2K-8.2-foss-2020b.eb
	new file:   c/CP2K/CP2K-8.2-intel-2020b.eb
	modified:   d/DFTB+/DFTB+-21.1-intel-2020b-Python-3.8.6-karolina.eb
	new file:   g/GROMACS/GROMACS-2021.4-fosscuda-2020b-PLUMED-2.7.3.eb
	modified:   g/GROMACS/GROMACS-2021.4-intel-2020b-PLUMED-2.7.2.eb
	new file:   g/GROMACS/GROMACS-2021.4-intel-2020b-PLUMED-2.7.3.eb
	new file:   i/intel-compilers/intel-compilers-2021.4.0.eb
	new file:   l/Libint/Libint-2.6.0-GCC-10.2.0-lmax-6-cp2k.eb
	new file:   l/libxc/libxc-5.1.3-GCC-10.2.0.eb
	modified:   n/NVHPC/NVHPC-21.11.eb
	new file:   o/Octopus/Octopus-11.3-intel-2020b-mpi.eb
	new file:   o/OpenMPI/OpenMPI-4.0.6-NVHPC-21.11-CUDA-11.4.1-v2.eb
	new file:   o/OpenMPI/OpenMPI-4.0.6-NVHPC-21.11-CUDA-11.4.1.eb
	new file:   p/PETSc/PETSc-3.16.2-intel-2020b.eb
	new file:   p/PLUMED/PLUMED-2.7.3-fosscuda-2020b.eb
	new file:   p/phonopy/phonopy-2.12.0-conda.eb
	new file:   u/UCX/UCX-1.11.2-GCCcore-11.2.0.eb
	new file:   u/UCX/UCX-1.11.2-NVHPC-21.11-CUDA-11.4.1.eb
	new file:   v/VASP/VASP-5.4.4-intel-2020a-mkl=sequential-karolina.eb
 2022-01-05 09:50:03 +01:00
Lukas Krupcik
c06be44d14 Merge branch 'it4i-karolina' 2021-12-20 08:29:47 +01:00
Lukas Krupcik
2db3f47d3b new file: n/NVHPC/NVHPC-21.11.eb 2021-12-20 08:29:01 +01:00
Lukáš Krupčík
48f2bb9488 Merge branch 'master' into 'master' 
change gcc version in Blender modules

See merge request sccs/easyconfigs-it4i!33
 2021-12-16 12:06:43 +01:00
milanjaros
a27a096f25 change gcc version in Blender modules 2021-12-16 12:01:50 +01:00
Lukáš Krupčík
b2d970f9b9 Merge branch 'dwivepr1-master-patch-74467' into 'master' 
Update OVITO-pro3.5.2.eb

See merge request sccs/easyconfigs-it4i!30
 2021-12-16 10:44:28 +01:00
Lukáš Krupčík
68f92ab92d Merge branch 'dwivepr1-master-patch-39427' into 'master' 
Add a new OVITO file, with a more robust analysis for Molecular Dynamics. I...

See merge request sccs/easyconfigs-it4i!31
 2021-12-16 10:44:17 +01:00
Lukáš Krupčík
a6f17931c1 Merge branch 'master' into 'master' 
change exec permissions for Blender

See merge request sccs/easyconfigs-it4i!32
 2021-12-16 10:44:05 +01:00
Milan Jaros
2d683db29d change exec permissions for Blender 2021-12-16 10:39:03 +01:00
Lukas Krupcik
17d58b8bf6 Merge branch 'it4i-karolina' 2021-12-15 12:38:08 +01:00
Lukas Krupcik
88429bd2a4 new file: b/Blender/Blender-2.83.18-GCC-9.3.0.eb 
new file:   b/Blender/Blender-2.93.6-GCC-9.3.0.eb
	new file:   b/Blender/Blender-3.0.0-GCC-9.3.0.eb
	modified:   r/Ruby/Ruby-2.4.2.eb
 2021-12-15 12:37:42 +01:00
Lukas Krupcik
459edd6cd3 new file: g/GROMACS/GROMACS-2021.4-intel-2020b-PLUMED-2.7.2.eb 
new file:   m/Molpro/Molpro-mpp-2021.2.0.linux_x86_64_openmp.eb
	new file:   m/Molpro/Molpro-mpp-2021.3.1.linux_x86_64_mpipr.eb
	new file:   m/Molpro/Molpro-mpp-2021.3.1.linux_x86_64_sockets.eb
	new file:   p/PLUMED/PLUMED-2.7.3-intel-2020b-Python-3.8.6.eb
 2021-12-15 09:55:47 +01:00
Lukas Krupcik
010183f670 Merge branch 'it4i-barbora' 2021-12-07 11:27:07 +01:00
Lukas Krupcik
ac05e1f54b Merge branch 'it4i-karolina' 2021-12-07 11:27:07 +01:00
Lukas Krupcik
4b9d4eff75 new file: g/GROMACS/GROMACS-4.5.5-ORCA-5.0.1-OpenMPI-4.1.1.eb 
new file:   g/gompi/gompi-2020c.eb
 2021-12-07 11:26:42 +01:00
Lukas Krupcik
465d7a421a new file: g/graphite2/graphite2-1.3.14-GCCcore-10.2.0.eb 
new file:   m/magic/magic-0.4.24-GCCcore-10.2.0-Python-3.8.6.eb
	modified:   n/NVHPC/NVHPC-21.9.eb
	new file:   o/OpenMPI/OpenMPI-4.0.7-GCC-10.2.0-UCX-1.11.2-CUDA-11.4.1.eb
	new file:   o/OpenMPI/OpenMPI-4.0.7-GCC-9.3.0-UCX-1.9.0-CUDA-11.4.1.eb
	new file:   p/poppler/poppler-21.06.1-GCC-10.2.0.eb
	new file:   s/s3cmd/s3cmd-2.1.0-GCCcore-10.2.0-Python-3.8.6.eb
	new file:   t/texlive/texlive-20210325-GCCcore-10.2.0.eb
	new file:   u/UCX/UCX-1.11.2-GCC-10.2.0-CUDA-11.4.1.eb
	new file:   u/UCX/UCX-1.9.0-GCC-9.3.0-CUDA-11.4.1.eb
	new file:   u/UCX/UCX-1.9.0-NVHPC-21.9-CUDA-11.4.1.eb
	new file:   u/UCX/UCX-1.9.0-NVHPC-21.9-GCC-9.3.0-CUDA-11.4.1.eb
 2021-12-07 11:26:32 +01:00
Lukas Krupcik
24af912bfc Merge branch 'it4i-karolina' 2021-11-29 10:26:00 +01:00
Lukas Krupcik
052bd50a5b new file: g/GROMACS/GROMACS-2018.8-fosscuda-2020b-PLUMED-2.5.6-patch.eb 
new file:   g/GROMACS/GROMACS-2020.4-fosscuda-2020b-PLUMED-2.7.0-patch.eb
	new file:   p/PLUMED/PLUMED-2.5.6-fosscuda-2020b-patch.eb
	new file:   p/PLUMED/PLUMED-2.7.0-fosscuda-2020b-patch.eb
	new file:   p/PLUMED/PLUMED-2.7.0-fosscuda-2020b.eb
 2021-11-29 10:24:47 +01:00
Lukas Krupcik
ab7894c947 Merge branch 'it4i-barbora' 2021-11-24 10:42:03 +01:00
Lukas Krupcik
0442907ed9 Merge branch 'it4i-karolina' 2021-11-24 10:42:03 +01:00
Lukas Krupcik
e55388650f new file: g/GROMACS/GROMACS-2021-fosscuda-2020b-PLUMED-2.7.2.eb 
new file:   g/GROMACS/GROMACS-2021-intel-2020b-PLUMED-2.7.2.eb
	new file:   g/GROMACS/GROMACS-4.5.5-intel-2020b.eb
	new file:   p/PLUMED/PLUMED-2.7.2-foss-2020b.eb
	new file:   p/PLUMED/PLUMED-2.7.2-fosscuda-2020b.eb
	new file:   p/Python/Python-3.8.6-GCC-10.2.0-CUDA-11.4.1-NetKet.eb
 2021-11-24 10:39:39 +01:00
Lukas Krupcik
5699b02db2 new file: g/GROMACS/GROMACS-4.5.5-intel-2020b.eb 2021-11-24 10:39:28 +01:00
Lukas Krupcik
f8afb4d5c6 Merge branch 'it4i-barbora' 2021-11-22 10:36:35 +01:00
Lukas Krupcik
64a0235f96 Merge branch 'it4i-karolina' 2021-11-22 10:36:35 +01:00
Lukas Krupcik
66de0e6fc8 modified: a/ABINIT/ABINIT-9.6.1-intel-2020b.eb 
new file:   a/ABINIT/ABINIT-9.6.1-intel-2021a.eb
 2021-11-22 10:35:41 +01:00
Lukas Krupcik
5620b8db8b new file: a/awscli/awscli-1.22.9-GCCcore-10.2.0-Python-3.8.6.eb 
new file:   v/VASP/VASP-6.2.1-intel-2020b-mkl=sequential-VASPsol-karolina.eb
	new file:   v/VTune/VTune-2021.9.0-intel-2020b.eb
 2021-11-22 10:35:32 +01:00
Lukas Krupcik
3d5c2754a8 Merge branch 'it4i-barbora' 2021-11-15 09:59:55 +01:00
Lukas Krupcik
1154fa6ed5 modified: a/ABINIT/ABINIT-9.6.1-intel-2020b.eb 2021-11-15 09:59:30 +01:00
Lukas Krupcik
ee9b5842a1 Merge branch 'it4i-barbora' 2021-11-15 09:28:04 +01:00
Lukas Krupcik
98f864e9c2 Merge branch 'it4i-karolina' 2021-11-15 09:28:04 +01:00