diff --git a/.github/workflows/deploy.yml b/.github/workflows/deploy.yml index b40f776..6f220ca 100644 --- a/.github/workflows/deploy.yml +++ b/.github/workflows/deploy.yml @@ -2,15 +2,15 @@ name: deploy on: - push: - branches: - - master + push: + # branches: + # - master jobs: deploy-gh-pages: - if: github.repository == 'aiidateam/aiida-code-registry' + # if: github.repository == 'aiidateam/aiida-code-registry' runs-on: ubuntu-latest env: COMMIT_AUTHOR: Deploy Action @@ -20,10 +20,10 @@ jobs: - uses: actions/checkout@v2 - run: git fetch --no-tags --prune --depth=1 origin +refs/heads/*:refs/remotes/origin/* - - name: Set up Python 3.8 + - name: Set up Python 3.10 uses: actions/setup-python@v2 with: - python-version: 3.8 + python-version: "3.10" - name: Install dependencies run: | diff --git a/.github/workflows/test.yml b/.github/workflows/test.yml index a89630e..3890844 100644 --- a/.github/workflows/test.yml +++ b/.github/workflows/test.yml @@ -10,10 +10,10 @@ jobs: steps: - uses: actions/checkout@v2 - - name: Set up Python 3.8 + - name: Set up Python 3.10 uses: actions/setup-python@v2 with: - python-version: 3.8 + python-version: "3.10" - name: Install dependencies run: | diff --git a/.make_ghpages/.gitignore b/.make_ghpages/.gitignore new file mode 100644 index 0000000..2a94754 --- /dev/null +++ b/.make_ghpages/.gitignore @@ -0,0 +1 @@ +out/* \ No newline at end of file diff --git a/README.md b/README.md index 4384d78..daf1d57 100644 --- a/README.md +++ b/README.md @@ -1,11 +1,15 @@ # AiiDA code registry +(TODO: customize badge link to gh-pages branch) + **THIS IS WORK IN PROGRESS - PULL REQUESTS & [SUGGESTIONS](https://github.com/aiidateam/aiida-code-registry/issues) HIGHLY WELCOME** This repository collects configurations of simulation codes on public compute resources for quick and easy setup in AiiDA. The registry computers and codes database are released as JSON files on: https://aiidateam.github.io/aiida-code-registry/ +Visit the page to see the current status of the registry https://unkcpz.github.io/aiida-code-registry/ (TODO: update link) + ## Using the AiiDA code registry In the following we'll take the example of [Piz Daint](https://www.cscs.ch/computers/piz-daint/), a HPC system at the Swiss National Supercomputing Centre. diff --git a/daint.cscs.ch/hybrid-s1141/computer-configure.yaml b/daint.cscs.ch/hybrid-s1141/computer-configure.yaml deleted file mode 100644 index 4c182ac..0000000 --- a/daint.cscs.ch/hybrid-s1141/computer-configure.yaml +++ /dev/null @@ -1,3 +0,0 @@ ---- -safe_interval: 60 -proxy_command: ssh -q -Y {username}@ela.cscs.ch netcat daint.cscs.ch 22 diff --git a/daint.cscs.ch/hybrid-s1141/computer-setup.yaml b/daint.cscs.ch/hybrid-s1141/computer-setup.yaml deleted file mode 100644 index 1155913..0000000 --- a/daint.cscs.ch/hybrid-s1141/computer-setup.yaml +++ /dev/null @@ -1,20 +0,0 @@ ---- -label: daint-hybrid-s1141 -hostname: daint.cscs.ch -description: Piz Daint supercomputer at CSCS Lugano, Switzerland, using the hybrid partition. Project s1141 -transport: ssh -scheduler: slurm -shebang: '#!/bin/bash -l' -mpiprocs_per_machine: 12 -num_cores_per_mpiproc: 1 -queue_name: normal -work_dir: /scratch/snx3000/{username}/aiida/ -mpirun_command: srun -n {tot_num_mpiprocs} -prepend_text: | - #SBATCH --partition=normal - #SBATCH --account=s1141 - #SBATCH --constraint=gpu - export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK:-1} - source $MODULESHOME/init/bash - export CRAY_CUDA_MPS=1 - ulimit -s unlimited diff --git a/daint.cscs.ch/hybrid/computer-setup.yaml b/daint.cscs.ch/hybrid/computer-setup.yaml index ba0a756..782aa8f 100644 --- a/daint.cscs.ch/hybrid/computer-setup.yaml +++ b/daint.cscs.ch/hybrid/computer-setup.yaml @@ -1,5 +1,5 @@ --- -label: daint-hybrid +label: "{{ label | default('daint-hybrid') }}" hostname: daint.cscs.ch description: Piz Daint supercomputer at CSCS Lugano, Switzerland, using the hybrid partition. HyperThreading is off transport: ssh @@ -7,15 +7,13 @@ scheduler: slurm shebang: '#!/bin/bash -l' mpiprocs_per_machine: 12 num_cores_per_mpiproc: 1 -queue_name: normal work_dir: /scratch/snx3000/{username}/aiida/ mpirun_command: srun -n {tot_num_mpiprocs} prepend_text: | - ### computer prepend_text start ### - #SBATCH --partition=normal + #SBATCH --partition={{ slurm_partition | default('normal') }} + #SBATCH --account={{ slurm_account }} #SBATCH --constraint=gpu #SBATCH --hint=nomultithread export OMP_NUM_THREADS=$SLURM_CPUS_PER_TASK export CRAY_CUDA_MPS=1 ulimit -s unlimited - ### computer prepend_text end ### diff --git a/daint.cscs.ch/multicore-em01/computer-configure.yaml b/daint.cscs.ch/multicore-em01/computer-configure.yaml deleted file mode 100644 index 6de0e39..0000000 --- a/daint.cscs.ch/multicore-em01/computer-configure.yaml +++ /dev/null @@ -1,3 +0,0 @@ ---- -safe_interval: 60 -proxy_jump: '{username}@ela.cscs.ch' diff --git a/daint.cscs.ch/multicore-em01/computer-setup.yaml b/daint.cscs.ch/multicore-em01/computer-setup.yaml deleted file mode 100644 index c797d17..0000000 --- a/daint.cscs.ch/multicore-em01/computer-setup.yaml +++ /dev/null @@ -1,18 +0,0 @@ ---- -label: daint-mc-em01 -hostname: daint.cscs.ch -description: Piz Daint supercomputer at CSCS Lugano, Switzerland, multicore partition, em01 account. -transport: ssh -scheduler: slurm -work_dir: /scratch/snx3000/{username}/aiida_run/ -shebang: '#!/bin/bash' -mpirun_command: srun -n {tot_num_mpiprocs} -mpiprocs_per_machine: 36 -prepend_text: | - #SBATCH --partition=normal - #SBATCH --account=em01 - #SBATCH --constraint=mc - export OMP_NUM_THREADS=$SLURM_CPUS_PER_TASK - source $MODULESHOME/init/bash - ulimit -s unlimited -append_text: ' ' diff --git a/daint.cscs.ch/multicore/computer-setup.yaml b/daint.cscs.ch/multicore/computer-setup.yaml index 3fe52bf..fdb77cd 100644 --- a/daint.cscs.ch/multicore/computer-setup.yaml +++ b/daint.cscs.ch/multicore/computer-setup.yaml @@ -1,5 +1,5 @@ --- -label: daint-mc +label: "{{ label | default('daint-mc') }}" hostname: daint.cscs.ch description: Piz Daint supercomputer at CSCS Lugano, Switzerland, multicore partition. transport: ssh @@ -9,10 +9,11 @@ shebang: '#!/bin/bash' mpirun_command: srun -n {tot_num_mpiprocs} mpiprocs_per_machine: 36 prepend_text: | - #SBATCH --partition=normal + #SBATCH --partition={{ slurm_partition | default('normal') }} + #SBATCH --account={{ slurm_account }} #SBATCH --constraint=mc #SBATCH --cpus-per-task=1 + export OMP_NUM_THREADS=$SLURM_CPUS_PER_TASK source $MODULESHOME/init/bash - ulimit -s unlimited -append_text: ' ' + ulimit -s unlimited \ No newline at end of file diff --git a/eiger.cscs.ch/default b/eiger.cscs.ch/default index e53f3b1..319aeaf 120000 --- a/eiger.cscs.ch/default +++ b/eiger.cscs.ch/default @@ -1 +1 @@ -multicore-mr0 \ No newline at end of file +multicore \ No newline at end of file diff --git a/eiger.cscs.ch/multicore-mr0-debug/computer-setup.yaml b/eiger.cscs.ch/multicore-mr0-debug/computer-setup.yaml deleted file mode 100644 index ecfd7fb..0000000 --- a/eiger.cscs.ch/multicore-mr0-debug/computer-setup.yaml +++ /dev/null @@ -1,22 +0,0 @@ ---- -label: eiger-mc-mr0-debug -hostname: eiger.cscs.ch -description: Eiger is the production partition on Alps, the HPE Cray EX Supercomputer. -transport: ssh -scheduler: slurm -work_dir: /scratch/e1000/{username}/aiida/ -shebang: '#!/bin/bash' -mpirun_command: srun -n {tot_num_mpiprocs} -mpiprocs_per_machine: 128 -prepend_text: | - ### computer prepend_text start ### - #SBATCH --partition=debug - #SBATCH --account=mr0 - #SBATCH --constraint=mc - #SBATCH --hint=nomultithread - #SBATCH --time=00:30:00 - - export OMP_PROC_BIND=close - export OMP_PLACES=cores - ### computer prepend_text end ### -append_text: ' ' diff --git a/eiger.cscs.ch/multicore-mr0/computer-configure.yaml b/eiger.cscs.ch/multicore-mr0/computer-configure.yaml deleted file mode 100644 index be17384..0000000 --- a/eiger.cscs.ch/multicore-mr0/computer-configure.yaml +++ /dev/null @@ -1,3 +0,0 @@ ---- -safe_interval: 60 -proxy_command: ssh -q -Y {username}@ela.cscs.ch netcat eiger.cscs.ch 22 diff --git a/eiger.cscs.ch/multicore-mr0-debug/computer-configure.yaml b/eiger.cscs.ch/multicore/computer-configure.yaml similarity index 100% rename from eiger.cscs.ch/multicore-mr0-debug/computer-configure.yaml rename to eiger.cscs.ch/multicore/computer-configure.yaml diff --git a/eiger.cscs.ch/multicore-mr0/computer-setup.yaml b/eiger.cscs.ch/multicore/computer-setup.yaml similarity index 73% rename from eiger.cscs.ch/multicore-mr0/computer-setup.yaml rename to eiger.cscs.ch/multicore/computer-setup.yaml index ff46e0a..9a06f05 100644 --- a/eiger.cscs.ch/multicore-mr0/computer-setup.yaml +++ b/eiger.cscs.ch/multicore/computer-setup.yaml @@ -1,5 +1,5 @@ --- -label: eiger-mc-mr0 +label: "{{ label | default('eiger-mc') }}" hostname: eiger.cscs.ch description: Eiger is the production partition on Alps, the HPE Cray EX Supercomputer. transport: ssh @@ -9,13 +9,11 @@ shebang: '#!/bin/bash' mpirun_command: srun -n {tot_num_mpiprocs} mpiprocs_per_machine: 128 prepend_text: | - ### computer prepend_text start ### - #SBATCH --partition=normal - #SBATCH --account=mr0 + #SBATCH --partition={{ slurm_partition | default('normal') }} + #SBATCH --account={{ slurm_account }} #SBATCH --constraint=mc #SBATCH --hint=nomultithread export OMP_PROC_BIND=close export OMP_PLACES=cores - ### computer prepend_text end ### append_text: ' '