I would like to try out nwchem with aiida, but see that it is not supoprting aiida v2. As I am new to AiiDA I would like to start from the latest version. Does aiida-nwchem support aiidav2? If not, does changing it to support v2 require a lot of effort?

The Basic calculation sets the geometry section header to atomic units, whereas structure data from AiiDA is in angstroms.

@ConradJohnston is this possibly from some changes that were forgotten to be committed?

Hi,

I want to use aiida to control my NWCHEM workflows. However, I noticed that the example provided in this repo is out-dated. When I tried to use aiida-nwchem/tests/examples/test_nwchem.py, I got several issues:

1. aiida.common.example_helper no longer exist.
2. code.new_calc() doesn't work because new_calc function no longer exist.

Could you help update the docs and examples? It would be really helpful that if I can have a working example of setting the structures and parameters of a nwchem job.

The following error was not caught by the parser (and the AiiDA calculation was assigned exit code 0):

------------------------------------------------------------------------
 dft_input: unknown directive                   0
 ------------------------------------------------------------------------
 ------------------------------------------------------------------------
  current input line :
    60:  multi 5
 ------------------------------------------------------------------------
 ------------------------------------------------------------------------
 There is an error in the input file
 ------------------------------------------------------------------------

In order to remove duplication, we're removing the development status from the aiida plugin registry and parsing it from the setup.json instead.

Just mentioning that on the code registry, the plugin was listed as "stable", while the setup.json currently indicates "beta".

Feel free to close this issue if you're fine with the "beta" status - otherwise please update the setup.json.

For the next update, remember to add the "Framework::AiiDA" classifier to setup.json so that the plugin can be found more easily on PyPI

Now there are multiple outputs but calc.res returns always {}

These are currently completely untested and so quite vulnerable to bugs.

In the previous major version of the plugin (v1.x), a set of tools for interacting with TCOD was provided.

The previous version of the plugin was compatible with AiiDA v0.12, but has been broken since the release of AiiDA v1.x+.
In this time, I'm not aware of any complaints specifically relating to TCOD support.

The newest version of the plugin (v2.0.0) is compatible with the latest versions of AiiDA and re-adds and enhances the main features, but TCOD support has not been ported yet.

It may be the case that users relying on this functionality continued to use old, unsupported versions of AiiDA and did not raise any issues, but I'm not aware of this happening.

If anyone is interested or invested in these features, please respond here. The main points to address are:

1. Is this interface desirable?
2. What features are required?