README.md

Getting setup on your local machine

The key documentation is located at https://aiida.readthedocs.io/projects/aiida-core/en/latest/intro/get_started.html https://github.com/marvel-nccr

To view how the Quantum Mobile VM is created: https://docs.conda.io/projects/conda/en/latest/user-guide/install/

conda env create -f config_files/conda-env.yml
pip install --no-deps -e aiida-quantumespresso-epfl/.
reentry scan

# for mac users only
autoload -Uz compinit && compinit

eval "$(_VERDI_COMPLETE=source verdi)"

To manage multiple instillations: https://aiida.readthedocs.io/projects/aiida-core/en/latest/howto/installation.html#isolating-multiple-instances

env

verdi status

initdb
pg_ctl -l logfile start

verdi quicksetup --config config_files/quicksetup.yml
verdi status

rabbitmq-server -detached
verdi status

verdi daemon start 2
verdi daemon status
verdi status

VM

verdi computer setup --config config_files/computer-vm.yml
verdi computer configure ssh aiidatutorial --config config_files/computer-vm.yml
verdi computer list
verdi computer test aiidatutorial

verdi code setup --config config_files/code-vm-pw.yml

aiida-sssp install --version 1.0 --protocol efficiency --functional PBE

verdi import archives/benchmark_structure_randomized_49.aiida
verdi import archives/magnetic_moments_v0.5.1.aiida

./run_benchmark.py --help
./run_benchmark.py qe-6.5-pw -c 1 -m 3

ssh aiidatutorial
squeue --user max

verdi node graph generate 239 --show

Fidis

verdi computer setup --config config_files/computer-fidis.yml
verdi computer configure ssh fidis --config config_files/computer-fidis.yml
verdi computer list
verdi computer test fidis

verdi code setup --config config_files/code-fidis-pw.yml

./run_benchmark.py --help
./run_benchmark.py pw-x-fidis-6.4.1 -c 16

ssh fidis
squeue --user sewell

code-vm-pw.yml

label: qe-6.5-pw
description: QE pw.x v6.5 with no threading
input_plugin: quantumespresso.pw
on_computer: true
computer: aiidatutorial
remote_abs_path: /usr/local/bin/pw.x
prepend_text: |
  #SBATCH --hint=nomultithread    # Disable hyperthreading

  export OMP_NUM_THREADS=1
  export MKL_NUM_THREADS=1

  ulimit -s unlimited
append_text: null

computer-vm.yml

label: aiidatutorial
description: "My AWS VM for the tutorial"
hostname: 52.208.64.12
transport: ssh
scheduler: slurm
shebang: "#!/bin/bash"
work_dir: /scratch/{username}/aiida/
mpirun_command: srun -n {tot_num_mpiprocs}
mpiprocs_per_machine: 2
prepend_text: "# No computer prepend text."
append_text: "# No computer append text"

username: max
port: 22
key_filename: ~/.ssh/aiida_tutorial_95
look_for_keys: false
timeout: 60
allow_agent: true
compress: true
load_system_host_keys: true
key_policy: RejectPolicy
safe_interval: 30.0

conda-env.yml

name: aiida-tutorial
channels:
  - conda-forge
  - defaults
dependencies:
  - aiida-core=1.3.0
  - aiida-core.services=1.3.0
  - pip
  - pip:
      - aiida-quantumespresso
      - aiida-sssp

quicksetup.yml

profile: aiida
first_name: Chris
last_name: Sewell
institution: EPFL
email: christopher.sewell@epfl.ch

db_backend: django
db_engine: postgresql_psycopg2
db_host: localhost
db_username: aiidauser
db_name: aiidadb
db_password: password
db_port: 5432

setting.json

{
    "python.linting.pylintEnabled": false,
    "python.linting.flake8Enabled": true,
    "python.linting.enabled": true,
    "python.formatting.provider": "black",
    "python.pythonPath": "/home/csewell/miniconda3/envs/aiida-tutorial2",
    "terminal.integrated.env.linux": {
        "AIIDA_PATH": "/home/csewell/aiida-tutorial/database/aiida",
        "PGDATA": "/home/csewell/aiida-tutorial/database/psql"
    },
    "aiida.database": {
        "host": "localhost",
        "port": 5432,
        "user": "aiidauser",
        "database": "aiidadb",
        "password": "password",
        "timeout_ms": 8000
    },
    "aiida.verdi": {
        "command": "/home/csewell/miniconda3/envs/aiida-tutorial2/bin/verdi",
        "path": "/home/csewell/aiida-tutorial/database/aiida/.aiida",
        "profile": "aiida",
        "timeout_ms": 2000,
        "max_buffer_kb": 1024
    },
}