chrisjsewell
commented
4 years ago 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.
iclnmh
@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
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'
aiida.manage.testsand its submodules instead warnings.warn('this module is deprecated, useaiida.manage.testsand 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: inInstallation 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:
Info: Pass the entry point as an argument to display detailed information
Originally posted by @iclnmh in https://github.com/aiidateam/aiida-core/issues/4032#issuecomment-622970255