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mctc-lib

Common tool chain for working with molecular structure data in various applications. This library provides a unified way to perform operations on molecular structure data, like reading and writing to common geometry file formats.

homepage: https://grimme-lab.github.io/mctc-lib

Available installations

mctc-lib version Supported CPU targets Supported GPU targets EESSI version Module
0.3.1 generic: aarch64, x86_64
Arm: a64fx, neoverse_n1, neoverse_v1, nvidia/grace
AMD: zen2, zen3, zen4
Intel: haswell, skylake_avx512, sapphirerapids, icelake, cascadelake
 (none) 2023.06 mctc-lib/0.3.1-GCC-12.3.0
0.3.1 generic: aarch64, x86_64
Arm: a64fx, neoverse_n1, neoverse_v1, nvidia/grace
AMD: zen2, zen3, zen4
Intel: haswell, skylake_avx512, sapphirerapids, icelake, cascadelake
 (none) 2023.06 mctc-lib/0.3.1-GCC-13.2.0