I optimized ABACUS interfaces for ASE and Phonopy, but more tests are needed

abacusmodeling / abacus-develop

An electronic structure package based on either plane wave basis or numerical atomic orbitals.

GNU Lesser General Public License v3.0

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I optimized ABACUS interfaces for ASE and Phonopy, but more tests are needed #149

Closed 1041176461 closed 1 year ago

1041176461 commented 2 years ago

I optimized ABACUS interfaces for ASE and Phonopy. One can use ASE and Phonopy modules to parse and generate ABACUS input and output files more directly. If someone takes interest in these two interfaces, one can download codes from my github repositories: abacus-ase and abacus-phonopy.

Due to my limited abilities, i didn't do many tests for these two interfaces, thus, if one have some problems, please submit issues to corresponding repositories.

hongriTianqi commented 2 years ago

Dear Yuyang, I have tried the abacus-phonopy interface and successfully obtained accurate phonon dispersion for FCC aluminum. Thanks.

1041176461 commented 2 years ago

The ABACUS interface for Phonopy has been merged into Phonopy official Github repository, and interface for ASE has been moved to my Gitlab repository