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https://github.com/hugostrand/dardel
https://github.com/hugostrand/dardel
Last synced: 14 days ago
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- Host: GitHub
- URL: https://github.com/hugostrand/dardel
- Owner: HugoStrand
- Created: 2024-09-17T12:57:48.000Z (about 2 months ago)
- Default Branch: main
- Last Pushed: 2024-09-17T13:03:40.000Z (about 2 months ago)
- Last Synced: 2024-09-17T16:14:35.719Z (about 2 months ago)
- Size: 1000 Bytes
- Stars: 0
- Watchers: 1
- Forks: 0
- Open Issues: 0
-
Metadata Files:
- Readme: Readme.md
Awesome Lists containing this project
README
# Dardel installation notes
https://www.pdc.kth.se/hpc-services/computing-systems/about-the-dardel-hpc-system-1.1053338
# Software modules
```
ml purge
ml snic-env PDC/23.12 cpeGNU/23.12
ml buildtools/23.12 cmake/3.27.7 boost/1.83.0-gcc-f3q gmp/6.3.0 eigen/3.4.0
ml cray-hdf5
ml cray-fftw cray-python
```
# Triqs
https://github.com/TRIQS/triqs
## Clone
```bash
mkdir -p ~/dev/
cd ~/dev
git clone https://github.com/TRIQS/triqs
cd triqs
git checkout 3.3.x
```
## CMake flags
```
CXX=g++-12 CC=gcc-12 cmake \
-DCMAKE_INSTALL_PREFIX=$HOME/apps/triqs \
-DCMAKE_BUILD_TYPE=Release \
-DCMAKE_CXX_FLAGS="-Ofast -funroll-loops" \
\
-DHDF5_NO_FIND_PACKAGE_CONFIG_FILE=True \
-DHDF5_COMPILER_NO_INTERROGATE=True \
-DHDF5_INCLUDE_DIRS="/opt/cray/pe/hdf5/1.12.2.9/gnu/12.3/include" \
-DHDF5_LIBRARIES="/opt/cray/pe/hdf5/1.12.2.9/gnu/12.3/lib/libhdf5.so" \
-DHDF5_HL_LIBRARIES="/opt/cray/pe/hdf5/1.12.2.9/gnu/12.3/lib/libhdf5_hl.so" \
-DHDF5_C_LIBRARY="/opt/cray/pe/hdf5/1.12.2.9/gnu/12.3/lib/libhdf5.so" \
-DHDF5_C_HL_LIBRARY="/opt/cray/pe/hdf5/1.12.2.9/gnu/12.3/lib/libhdf5_hl.so" \
\
-DBLAS_LIBRARIES="/opt/cray/pe/libsci/23.12.5/GNU/12.3/x86_64/lib/libsci_gnu.so" \
-DLAPACK_LIBRARIES="/opt/cray/pe/libsci/23.12.5/GNU/12.3/x86_64/lib/libsci_gnu.so" \
\
-DMPI_CXX_LIBRARY="/opt/cray/pe/mpich/8.1.28/ofi/gnu/12.3/lib/libmpi.so" \
-DMPI_CXX_LIB_NAMES="CXX" \
-DMPI_CXX_ADDITIONAL_INCLUDE_DIRS="/opt/cray/pe/mpich/8.1.28/ofi/gnu/12.3/include" \
..
```
## Build
```bash
mkdir cbuild
cd cbuild
../cmake.sh
make -j 64
```
## Run tests as Slurm job
Contents of `~/dev/triqs/jobscript`
```bash
#!/usr/bin/env bash
#SBATCH -J triqs_ctest
#SBATCH -t 00-00:10:00
#SBATCH -N 1
#SBATCH --ntasks-per-node=1
#SBATCH --cpus-per-task=64
#SBATCH --exclusive
#SBATCH -p main
#SBATCH -A naiss202X-XX-XX
#SBATCH --output=stdout-%x.%j
#SBATCH --error=stderr-%x.%j
OMP_NUM_THREADS=1 ctest -j 64
```
Submit job and monitor progress
```bash
sbatch ../jobscript
tail -f std*
```
## Install and source triqs environment variables
```
make -j 64 install
source ~/apps/triqs/share/triqs/triqsvars.sh
```
# TPRF
https://github.com/TRIQS/tprf
## Clone
```bash
mkdir -p ~/dev/
cd ~/dev
git clone https://github.com/TRIQS/triqs
cd triqs
git checkout 3.3.x
```
## CMake flags
```bash
CXX=g++-12 CC=gcc-12 cmake \
-DCMAKE_INSTALL_PREFIX=$HOME/apps/tprf \
-DCMAKE_BUILD_TYPE=Release \
-DCMAKE_CXX_FLAGS="-Ofast -funroll-loops" \
..
```
## Build
```bash
mkdir cbuild
cd cbuild
../cmake.sh
make -j 64
```
## Run tests as Slurm job
Contents of `~/dev/tprf/jobscript`
```bash
#!/usr/bin/env bash
#SBATCH -J tprf_ctest
#SBATCH -t 00-00:10:00
#SBATCH -N 1
#SBATCH --ntasks-per-node=1
#SBATCH --cpus-per-task=64
#SBATCH --exclusive
#SBATCH -p main
#SBATCH -A naiss202X-XX-XX
#SBATCH --output=stdout-%x.%j
#SBATCH --error=stderr-%x.%j
OMP_NUM_THREADS=1 ctest -j 64
```
Submit job and monitor progress
```bash
sbatch ../jobscript
tail -f std*
```
## Install and source triqs environment variables
```
make -j 64 install
source ~/apps/tprf/share/triqs_tprf/triqs_tprfvars.sh
```
# w2dynamics_interface
https://github.com/TRIQS/w2dynamics_interface
## CMake flags
```bash
CXX=g++-12 CC=gcc-12 FC=ftn cmake \
-DCMAKE_INSTALL_PREFIX=$HOME/apps/w2dynamics_interface \
-DCMAKE_BUILD_TYPE=Release \
-DCMAKE_CXX_FLAGS="-Ofast -funroll-loops" \
..
```
```
source ~/apps/w2dynamics_interface/share/w2dynamics_interface/w2dynamics_interfacevars.sh
```