AiiDA plugin for ape 2.2.0 (http://www.tddft.org/programs/APE), a pseudopotential engine able to create pseudopotential for SIESTA, PWscf, ABINIT, OCTOPUS.
Extremely basic version, built for personal needs. The inputs are simple ParameterData and essentially only the generated SIESTA and PWscf pseudopotential are retrieved and stored in the database. ABINIT, OCTOPUS pseudopotential are not supported yet! Not even the error menagement is properly coded. Documentetion not provoded yet.
A complete example of how to submit a test calculation using this plugin is in the folder examples.
- Install aiida core (http://www.aiida.net/) and follow the setup
- mkdir aiida-ape
- cd aiida-ape
- git clone https://github.com/bosonie/aiida-ape
- pip install -e .
- reentry scan -r aiida
As the ape code is serial and the pseudo generation is not demanding, it is always suggested to to have it in your local machine. This means you have to:
- add local machine to the list of computers:
verdi computer setup
At any prompt, type ? to get some help.
---------------------------------------
=> Computer name: localhost
Creating new computer with name 'localhost'
=> Fully-qualified hostname: localhost
=> Description: my local computer
=> Enabled: True
=> Transport type: local
=> Scheduler type: direct
=> AiiDA work directory: /tmp
=> mpirun command:
=> Default number of CPUs per machine: 4
=> Text to prepend to each command execution:
# This is a multiline input, press CTRL+D on a
# empty line when you finish
# ------------------------------------------
# End of old input. You can keep adding
# lines, or press CTRL+D to store this value
# ------------------------------------------
=> Text to append to each command execution:
# This is a multiline input, press CTRL+D on a
# empty line when you finish
# ------------------------------------------
# End of old input. You can keep adding
# lines, or press CTRL+D to store this value
# ------------------------------------------
Computer 'localhost' successfully stored in DB.
pk: 1, uuid: a5b452f0-ec1e-4ec2-956a-10a416f60ed3
Note: before using it with AiiDA, configure it using the command
verdi computer configure localhost
(Note: machine_dependent transport parameters cannot be set via
the command-line interface at the moment)
- configure the computer localhost:
verdi computer configure localhost
Configuring computer 'localhost' for the AiiDA user 'user@tcd.ie'
Computer localhost has transport of type local
There are no special keys to be configured. Configuration completed.
- setup the code. Code setup is the same as every other code in a remote computer, just be carefull at the line"Folder with the code". You put there the folder where your code is. All the files in that directory will be copied in the running directory. Line "Relative path of the executable" specifies the name of the executable to be run, the executable could be in a subfolder of the folder specified in "Folder with the code".
verdi code setup # set up (local) code
At any prompt, type ? to get some help.
---------------------------------------
=> Label: aiida_ape
=> Description: aiida template plugin
=> Local: True
=> Default input plugin: ape.ape
=> Folder with the code: /your/path/to/ape/executable
=> Relative path of the executable: ape
=> Text to prepend to each command execution
FOR INSTANCE, MODULES TO BE LOADED FOR THIS CODE:
# This is a multiline input, press CTRL+D on a
# empty line when you finish
# ------------------------------------------
# End of old input. You can keep adding
# lines, or press CTRL+D to store this value
# ------------------------------------------
=> Text to append to each command execution:
# This is a multiline input, press CTRL+D on a
# empty line when you finish
# ------------------------------------------
# End of old input. You can keep adding
# lines, or press CTRL+D to store this value
# ------------------------------------------
Code 'aiida_ape' successfully stored in DB.
pk: 1, uuid: 7627c747-b7f2-4717-b0fa-94e53915e422
I built the plugin just because I wanted to use it within a workflow to test .UPF pseudopotential (compare them to an all electron code with delta test). The workflow I wrote is in the folder /workflows. To use the workflow you need aiida-quantumespresso and the related setup. The workflow at the moment works only if you copy it in you virtualenvironment/bin folder or in your PYTHON PATH if you don't use virtual environment. Waiting updates on the new workflow system from aiidateam before stabilizing the workflow. Finally, the reference all electron calculation is in a file in my computer, I don't distribute the all electron results, you have to modify the workflow in order to let it get your own reference file with all electron results. Also the cif structure are in my computer, you can find them online, they are the same used for the delta test.