Installation

Installation#

Prerequisites#

Before installing aiida-atomistic, ensure you have:

  • Python 3.8 or later

  • AiiDA core installed and configured

  • A working AiiDA profile

If you don’t have AiiDA set up yet, follow the AiiDA installation guide.

Install aiida-atomistic#

From Source (Development)#

git clone https://github.com/aiidateam/aiida-atomistic.git
cd aiida-atomistic
pip install -e .

Verify Installation#

Test that everything is working correctly:

from aiida import load_profile
load_profile()

from aiida_atomistic.data.structure import StructureData
print("✅ aiida-atomistic installed successfully!")

Next Steps#

Now that aiida-atomistic is installed, let’s learn the basic usage patterns.

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