Installation errors

[chrisjsewell]

@chrisjsewell Verdi is then up and running.

I pushed forward testing the installation instructions and had the following problems (I do hope that this helps).

In [1]: !verdi status
✓ config dir: /Users/nh/.aiida
✓ profile: On profile quicksetup
✓ repository: /Users/nh/.aiida/repository/quicksetup
✓ postgres: Connected as nh@localhost:5432
✓ rabbitmq: Connected to amqp://127.0.0.1?heartbeat=600
✓ daemon: Daemon is running as PID 28677 since 2020-05-02 15:48:30

but a fresh checkout of aiida-crystal17 reveals two more problems with the current installation instructions:

Pytest Fails:

pytest

/Users/nh/opt/anaconda3/envs/aiida/lib/python3.7/site-packages/aiida/manage/fixtures.py:22: AiidaDeprecationWarning: this module is deprecated, use aiida.manage.tests and its submodules instead
warnings.warn('this module is deprecated, use aiida.manage.tests and its submodules instead', AiidaDeprecationWarning) # pylint: disable=no-member
ImportError while loading conftest '/Users/nh/Box/CMSG/Software/GitHub/aiida-crystal17/conftest.py'.
conftest.py:22: in
from aiida_crystal17.tests import (get_test_structure, get_test_structure_and_symm, open_resource_binary,
aiida_crystal17/tests/init.py:2: in
from aiida_crystal17.tests.resources import * # noqa: F401,F403
aiida_crystal17/tests/resources.py:6: in
import importlib_resources
E ModuleNotFoundError: No module named 'importlib_resources'

Installation of the package fails:

% pip install -e .
....
....
ERROR: pgsu 0.1.0 has requirement psycopg2-binary>=2.8.3, but you'll have psycopg2-binary 2.8 which is incompatible.
....
....
ERROR: Cannot uninstall 'PyYAML'. It is a distutils installed project and thus we cannot accurately determine which files belong to it which would lead to only a partial uninstall.

Then, of course,

In [2]: !verdi plugin list aiida.calculations crystal17.basic

fails as the entry point is missing

Note that Verdi finds the calculator !

% verdi plugin list aiida.calculations
Registered entry points for aiida.calculations:

• arithmetic.add
• crystal17.basic
• crystal17.doss
• crystal17.ech3
• crystal17.main
• crystal17.newk
• crystal17.ppan
• gulp.fitting
• gulp.optimize
• gulp.single
• templatereplacer

Info: Pass the entry point as an argument to display detailed information

Originally posted by @iclnmh in aiidateam/aiida-core#4032 (comment)

[chrisjsewell]

I hope I’m not overloading on the error reporting !!

@iclnmh No problem, that what the issues are here for 😄

The first problem here, is that aiida-crystal17 does not strictly support aiida-core v1.2 😢. It is stuck at aiida-core==1.0.0b5, because that's what I run all my iron sulfides on. It's on the TODO list to move this into the aiidateam project and up date (maybe in a few weeks or so).

The basic calculations "should" still work, but I know there are a few issues with the workchains.
I can try addressing the issues above quickly, but if you definitely can't get it to work. I would begrudgingly suggest you could try https://github.com/tilde-lab/aiida-crystal-dft. These are the guys that "stole" my code without mentioning it to me 😒, so its very similar. It has less functionality than mine, but I know they've been making updates in the last few months, so it could be more likely to work out the gate.

[chrisjsewell]

pip install -e .

You could try removing the restriction here: https://github.com/chrisjsewell/aiida-crystal17/blob/9886935a439fbeff51f56ebbc3facb67f572a63b/setup.json#L71

To just aiida-core so it doesn't try to downgrade aiida (the pgsu it complains about was only added in 1.2), or alternatively initially conda install aiida-core==1.0.0b5

[iclnmh]

I will give both a try. It is rude of the people in Turin to take the code without contacting you.

[chrisjsewell]

It is rude of the people in Turin to take the code without contacting you.

I've found out now, they are not actually from Turin, just a random company. But yes obviously once I move this in to aiidateam it will be the "official" AiiDA crystal package, but I don't want that to stop you from getting up and running

[iclnmh]

Thanks Chris. In London, once we are using it we will help to add functionality