AiiDA plugin for the spirit code
Project description
aiida-spirit
AiiDA plugin for the spirit code
Installation
pip install aiida-spirit # install aiida-spirit from pypi
verdi quicksetup # better to set up a new profile
verdi plugin list aiida.calculations # should now show your calclulation plugins
Usage
Here goes a complete example of how to submit a test calculation using this plugin.
A quick demo of how to submit a calculation:
verdi daemon start # make sure the daemon is running
cd examples
./example_LLG.py # run test calculation
verdi process list -a # check record of calculation
Development
git clone https://github.com/JuDFTteam/aiida-spirit .
cd aiida-spirit
pip install -e .[pre-commit,testing] # install extra dependencies
pre-commit install # install pre-commit hooks
pytest -v # discover and run all tests
Note that pytest -v
will create a test database and profile which requires to find the pg_ctl
command.
If pg_ctl
is not found you need to nake sure that postgres is installed and then add the localtion of
pg_ctl
to the PATH
:
# add postgres path for pg_ctl to PATH
# this is an example for Postgres 9.6 installed on a mac
PATH="/Applications/Postgres.app/Contents/Versions/9.6/bin/:$PATH"
export PATH
License
MIT
Contact
Project details
Release history Release notifications | RSS feed
Download files
Download the file for your platform. If you're not sure which to choose, learn more about installing packages.
Source Distribution
aiida-spirit-0.1.0a0.tar.gz
(7.1 kB
view hashes)
Built Distribution
Close
Hashes for aiida_spirit-0.1.0a0-py3-none-any.whl
Algorithm | Hash digest | |
---|---|---|
SHA256 | c7cf585679b4e98920a45bcc512be040f3ccdecbc3dc2f2292819af179690143 |
|
MD5 | b50fc600157853af8f0acb10bdcd4d1c |
|
BLAKE2b-256 | f6b1fa07af6995644a1b8dfdd33f36ee4cb0a75cbe2381a539982b82a74a141f |