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pyiron / pylammpsmpi

Parallel Lammps Python interface - control a mpi4py parallel LAMMPS instance from a serial python process or a Jupyter notebook
https://pylammpsmpi.readthedocs.io
BSD 3-Clause "New" or "Revised" License
30 stars 4 forks source link

Revert to mpi4py 3.1.6 #235

Closed jan-janssen closed 3 months ago

jan-janssen commented 3 months ago

Summary by CodeRabbit

coderabbitai[bot] commented 3 months ago

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Commits Files that changed from the base of the PR and between 3af31534e2e4bef4b7a2719f965e7bb6673ac843 and 979b5a155a6d49742148143c251542b81fbe52c6.

Walkthrough

The changes enhance the LammpsASELibrary within the test_static method of the TestLammpsASELibrary test case by increasing the cores parameter from 1 to 2, likely boosting parallel processing capabilities during testing. Additionally, the dependency specifications in both the .ci_support/environment-mpich.yml and .ci_support/environment-openmpi.yml files have been refined to ensure compatibility with specific versions of lammps and the respective MPI implementations, improving clarity and robustness in environment configuration.

Changes

File Change Summary
tests/test_ase_interface.py Updated the cores parameter from 1 to 2 in the LammpsASELibrary instantiation in test_static.
.ci_support/environment-mpich.yml, Specified mpich version as 4.2.2 and refined lammps version constraint to *_mpi_mpich_*.
.ci_support/environment-openmpi.yml Specified openmpi version as 4.1.6 and refined lammps version constraint to *_mpi_openmpi_*.

Sequence Diagram(s)

sequenceDiagram
    participant Test as TestLammpsASELibrary
    participant LammpsASE as LammpsASELibrary

    Test->>LammpsASE: Instantiate with cores=2
    LammpsASE-->>Test: Ready for parallel processing
    Note right of LammpsASE: Improved performance likely

Poem

🐇 In fields so green, a change we see,
Two cores now dance, in harmony!
The tests will run, with speed and cheer,
A leap of joy, our goals are near!
So hop along, in code we trust,
For progress sweet, in rabbits we must! 🐇

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