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Get started#

Requirements#

To work with aiida-vibroscopy, you should have:

  • installed aiida-core

  • configured an AiiDA profile.

Please refer to the documentation of aiida-core for detailed instructions.

Installation#

The Python package can be installed from the Python Package index PyPI or directly from the source:

The recommended method of installation is to use the Python package manager pip:

$ pip install aiida-vibroscopy

This will install the latest stable version that was released to PyPI.

To install the package from source, first clone the repository and then install using pip:

$ git clone https://github.com/bastonero/aiida-vibroscopy
$ pip install -e aiida-vibroscopy

The -e flag will install the package in editable mode, meaning that changes to the source code will be automatically picked up.

Setup#

Computer#

To run the workflows, you need Quantum ESPRESSO on a compute resource. Such computer should first be set up in AiiDA. This can be done from the command line interface (CLI) or the Python application programming interface (API). In this example, we will set up the localhost, the computer where AiiDA itself is running:

To set up a computer, use the verdi CLI of aiida-core.

$ verdi computer setup -n -L localhost -H localhost -T core.local -S core.direct

After creating the localhost computer, configure it using:

$ verdi computer configure core.local localhost -n --safe-interval 0

Verify that the computer was properly setup by running:

$ verdi computer test localhost

To setup a computer using the Python API, run the following code in a Python script or interactive shell:


from aiida.orm import Computer

computer = Computer(
    label='localhost',
    hostname='localhost',
    transport_type='core.local',
    scheduler_type='core.direct'
).store()
computer.configure()

For more detailed information, please refer to the documentation on setting up compute resources.

Code#

The Quantum ESPRESSO pw.x routine is needed for all the workflows, and it should be setup in AiiDA. This can be done from the command line interface (CLI) or the Python application programming interface (API). Here we will setup it up supposing that is installed on the computer where AiiDA is running:

To setup a particular Quantum ESPRESSO code, use the verdi CLI of aiida-core.

$ verdi code create core.code.installed -n --computer localhost --label pw --default-calc-job-plugin quantumespresso.pw --filepath-executable /path/to/pw.x

To setup particular Quantum ESPRESSO code using the Python API, run the following code in a Python script or interactive shell:


from aiida.orm import InstalledCode

computer = load_computer('localhost')
code = InstalledCode(
label='pw',
computer=computer,
filepath_executable='/path/to/pw.x',
default_calc_job_plugin='quantumespresso.pw',
).store()

Important

Make sure to replace /path/to/pw.x with the actual absolute path to the pw.x binary.

For more detailed information, please refer to the documentation on setting up codes.

Pseudopotentials#

The pw.x code used in this plugin requires pseudo potentials. The simplest way of installing these is through the aiida-pseudo plugin package. This should come as a dependency of aiida-vibroscopy and should already be installed. If this is not the case, it can be installed using:

$ pip install aiida-pseudo

At a minimum, at least one pseudo potential family should be installed. We recommend using the [SSSP] with the PBEsol functional:

$ aiida-pseudo install sssp -x PBEsol

For more detailed information on installing other pseudo potential families, please refer to the documentation of [aiida-pseudo].

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