add jinja templating

aiida_code_registry/cli.py

@@ -0,0 +1,91 @@
+#!/usr/bin/env python
+"""Export computing environment"""
+import tempfile
+import yaml
+import requests
+import jinja2
+import click
+from click.testing import CliRunner
+
+from aiida.cmdline.utils import decorators
+from aiida.cmdline.commands.cmd_computer import computer_setup
+from config import REGISTRY_URL, REGISTRY_PATH
+
+@click.group()
+def computer():
+    pass
+
+
+@computer.command('setup')
+@click.argument('LABEL', type=str)
+@click.option('--local/--online', type=bool, default=False, 
+help='Use local version of registry rather than online version (default: online).')
+@click.option('--skip-codes/--include-codes', type=bool, default=False, 
+help='Set up all codes known for this computer.')
+@click.pass_context
+#@decorators.with_dbenv()
+def computer_setup(ctx, label, local, skip_codes):
+    """Export computing environment (for import into another AiiDA profile).
+    """
+    from jinja2.meta import find_undeclared_variables
+
+    yaml_path = f'{label}/default/computer-setup.yaml'
+
+    if local:
+        with open(REGISTRY_PATH / yaml_path ) as handle:
+            template_str = handle.read()
+    else:
+        url = REGISTRY_URL + '/' + yaml_path
+        r = requests.get(url, allow_redirects=True)
+        template_str = r.content.decode()
+
+    env = jinja2.Environment()
+    template_vars = find_undeclared_variables(env.parse(template_str))
+
+    template_vars_dict = { k: None for k in template_vars }
+    for key in template_vars:  # loop over template_vars for ordering
+        template_vars_dict[key] = click.prompt(key)
+
+    template = env.from_string(template_str)
+
+
+    print(template.render(**template_vars_dict))
+
+    computer_setup_args = yaml.safe_load(template.render(**template_vars_dict))
+    # TODO: invoke computer setup here
+    #ctx.invoke(computer_setup, **computer_setup_args)
+    #CliRunner().invoke(computer_setup, **computer_setup_args)
+
+    # # TODO: by default, set up all codes provided for this computer
+    # with tempfile.msktemp(mode='w') as handle:
+
+    #     .
+
+
+
+
+#     template = env.from_string(r.content.decode())
+
+#     labels = [ COMP_ENV[key] for key in ['cp2k', 'ddec', 'zeopp', 'raspa']]
+#     codes = [ load_code(label) for label in labels]
+#     print(f"Exporting {labels}")
+#     export(entities=codes, filename=output_file)
+
+
+# if __name__ == '__main__':
+#     cli()  #pylint: disable=no-value-for-parameter
+
+
+
+# @verdi_computer.command('rename')
+# @arguments.COMPUTER()
+# @arguments.LABEL('NEW_NAME')
+# @deprecated_command("This command has been deprecated. Please use 'verdi computer relabel' instead.")
+# @click.pass_context
+# @with_dbenv()
+# def computer_rename(ctx, computer, new_name):
+#     """Rename a computer."""
+#     ctx.invoke(computer_relabel, computer=computer, label=new_name)
+
+if __name__ == "__main__":
+    computer()

aiida_code_registry/config.py

@@ -0,0 +1,6 @@
+"""
+AiiDA code registry
+"""
+import pathlib
+REGISTRY_URL = "https://raw.githubusercontent.com/aiidateam/aiida-code-registry/master"
+REGISTRY_PATH = pathlib.Path(__file__).resolve().parent.parent

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

@@ -1,17 +1,17 @@
-label: "daint-hybrid"
+label: "{{ label | default('daint-mc') }}"
 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