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toy new-system plugin for aiida >= 0.8 that can run locally.

Python 100.00%

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aiida-mul's Issues

move instructions from "usage" to aiida docs

Once the template plugin is ready,
the "usage" section of the README.md can be moved to the aiida documentation

add example data type and data command

there should be an example data type (ideally used by the calculation)

subclass ParameterData, add some check, like allow only positive numbers or so

there should be an example data command for the data type

following the existent verdi data commands

Example:

positive_nums.py:

class PositiveNumbers(ParameterData):
    ...
    # take in a dict but enforce all values to be positive numbers

positive_nums_cmd.py:

import click

@click.group()
def positive_numbers():
    """Help msg"""

@positive_numbers.command()
def list_('list'):
    """output a list of PositiveNumbers nodes"""

setup.json:

{
    "entry_points": {
        "console_scripts": [
            "aiida-mul-positive-numbers = aiida_mul.positive_nums_cmd:positive_numbers"
        ]
    },
    ...
}

entry_points not registered?

I've tried the following on a clean system (no AiiDA)

pip install -e .  #...
verdi quicksetup  #...
verdi calculation plugins
## Pass as a further parameter one (or more) plugin names to get more details on a given plugin.
* aseplugins.ase
* codtools.cifcellcontents
* codtools.cifcodcheck
* codtools.cifcoddeposit
* codtools.cifcodnumbers
* codtools.ciffilter
* codtools.cifsplitprimitive
* nwchem.basic
* nwchem.nwcpymatgen
* quantumespresso.cp
* quantumespresso.dos
* quantumespresso.matdyn
* quantumespresso.namelists
* quantumespresso.neb
* quantumespresso.ph
* quantumespresso.pp
* quantumespresso.projwfc
* quantumespresso.pw
* quantumespresso.pwimmigrant
* quantumespresso.q2r
* simpleplugins.templatereplacer

Shouldn't the plugin be registered automatically?
Also when I go in the verdi shell and try

from aiida.orm import CalculationFactory
calc = CalculationFactory("aiida_mul.mul")

I get a "missing plugin" error.

aiida-core distribution not found

After having installed the plugin, set up the code & computer, I still get an error when trying to submit a calculation:

  File "/Users/leopold/Applications/miniconda3/envs/aiida_pawel2/lib/python2.7/site-packages/reentry/jsonbackend.py", line 174, in get_map
    raise ValueError("The {} distribution was not found.".format(dist))
ValueError: The aiida-core distribution was not found.

The error arises from the line

calc = code.new_calc()

in the submission script.

Full traceback below.

$ verdi run examples/cli.py aiida_mul localhost
Traceback (most recent call last):
  File "/Users/leopold/Applications/miniconda3/envs/aiida_pawel2/bin/verdi", line 11, in <module>
    sys.exit(run())
  File "/Users/leopold/Applications/miniconda3/envs/aiida_pawel2/lib/python2.7/site-packages/aiida/cmdline/verdilib.py", line 1216, in run
    aiida.cmdline.verdilib.exec_from_cmdline(sys.argv)
  File "/Users/leopold/Applications/miniconda3/envs/aiida_pawel2/lib/python2.7/site-packages/aiida/cmdline/verdilib.py", line 1201, in exec_from_cmdline
    CommandClass.run(*argv[command_position + 1:])
  File "/Users/leopold/Applications/miniconda3/envs/aiida_pawel2/lib/python2.7/site-packages/aiida/cmdline/verdilib.py", line 1065, in run
    exec (f, globals_dict)
  File "examples/cli.py", line 54, in <module>
    main()
  File "/Users/leopold/Applications/miniconda3/envs/aiida_pawel2/lib/python2.7/site-packages/click/core.py", line 722, in __call__
    return self.main(*args, **kwargs)
  File "/Users/leopold/Applications/miniconda3/envs/aiida_pawel2/lib/python2.7/site-packages/click/core.py", line 697, in main
    rv = self.invoke(ctx)
  File "/Users/leopold/Applications/miniconda3/envs/aiida_pawel2/lib/python2.7/site-packages/click/core.py", line 895, in invoke
    return ctx.invoke(self.callback, **ctx.params)
  File "/Users/leopold/Applications/miniconda3/envs/aiida_pawel2/lib/python2.7/site-packages/click/core.py", line 535, in invoke
    return callback(*args, **kwargs)
  File "examples/cli.py", line 31, in main
    calc = code.new_calc()
  File "/Users/leopold/Applications/miniconda3/envs/aiida_pawel2/lib/python2.7/site-packages/aiida/orm/implementation/general/code.py", line 425, in new_calc
    C = CalculationFactory(plugin_name)
  File "/Users/leopold/Applications/miniconda3/envs/aiida_pawel2/lib/python2.7/site-packages/aiida/orm/utils.py", line 32, in CalculationFactory
    suffix="Calculation")
  File "/Users/leopold/Applications/miniconda3/envs/aiida_pawel2/lib/python2.7/site-packages/aiida/common/pluginloader.py", line 182, in BaseFactory
    return get_plugin(category, module)
  File "/Users/leopold/Applications/miniconda3/envs/aiida_pawel2/lib/python2.7/site-packages/aiida/common/pluginloader.py", line 124, in get_plugin
    plugin = entrypoint.load()
  File "/Users/leopold/Applications/miniconda3/envs/aiida_pawel2/lib/python2.7/site-packages/reentry/entrypoint.py", line 36, in load
    module = import_module(self.module_name)
  File "/Users/leopold/Applications/miniconda3/envs/aiida_pawel2/lib/python2.7/importlib/__init__.py", line 37, in import_module
    __import__(name)
  File "/Users/leopold/Personal/Postdoc-MARVEL/Projects/2017-09-15_pawel_plugin/aiida-mul/aiida_mul/calcs.py", line 12, in <module>
    class MultiplyCalculation(JobCalculation):
  File "/Users/leopold/Applications/miniconda3/envs/aiida_pawel2/lib/python2.7/site-packages/aiida/orm/implementation/general/node.py", line 122, in __new__
    if entry_point_tpstr_from(classname):
  File "/Users/leopold/Applications/miniconda3/envs/aiida_pawel2/lib/python2.7/site-packages/aiida/common/pluginloader.py", line 245, in entry_point_tpstr_from
    mapping = get_class_to_entry_point_map(short_group_name=True).get(class_path)
  File "/Users/leopold/Applications/miniconda3/envs/aiida_pawel2/lib/python2.7/site-packages/aiida/common/pluginloader.py", line 217, in get_class_to_entry_point_map
    groups = (g for g in epm.get_entry_map('aiida-core').iterkeys() if g.startswith('aiida'))
  File "/Users/leopold/Applications/miniconda3/envs/aiida_pawel2/lib/python2.7/site-packages/reentry/manager.py", line 29, in get_entry_map
    return bkend.get_map(dist=distname, group=group)
  File "/Users/leopold/Applications/miniconda3/envs/aiida_pawel2/lib/python2.7/site-packages/reentry/jsonbackend.py", line 174, in get_map
    raise ValueError("The {} distribution was not found.".format(dist))
ValueError: The aiida-core distribution was not found.

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