Template for AiiDAlab ComputationalResourceWidget

.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: |

.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: |

.make_ghpages/.gitignore

@@ -0,0 +1 @@
+out/*

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.

daint.cscs.ch/hybrid/computer-setup.yaml

@@ -1,21 +1,19 @@
 ---
-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
 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 ###

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

eiger.cscs.ch/default

@@ -1 +1 @@
-multicore-mr0
+multicore

eiger.cscs.ch/multicore-mr0/computer-setup.yaml → 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: ' '