v0.3.0

What's Changed

• Create module output directory in configure step by @awvwgk in #10
• Rewrite procedure pointer access by @awvwgk in #12
• Allow adjusting of module install subdirectory by @awvwgk in #11
• replace deprecated make_directory with file(MAKE_DIRECTORY) by @e-kwsm in #13
• Update install-mod.py by @kjelljorner in #14
• f-Block test molecules by @thfroitzheim in #16
• Workflow fix by @thfroitzheim in #17

New Contributors

• @e-kwsm made their first contribution in #13
• @kjelljorner made their first contribution in #14
• @thfroitzheim made their first contribution in #16

Full Changelog: v0.2.0...v0.3.0

mstore version 0.2.0

• provide better access to stored structures
• improve CMake and meson build files

mstore version 0.1.2

Added benchmarks

• ICE10: 10 entries, 24-84 (H, O), 3D periodic

Initial version of mstore

Initial version of the molecule store, currently contains:

• Amino20x4: 100 entries, 19–36 atoms (H, C, N, O, S)
• But14diol: 65 entries, 16 atoms (H, C, O)
• Heavy28: 38 entries, 2–10 atoms (H, O, N, S, Cl, Br, Sb, Te, I, Pb, Bi)
• IL16: 48 entries, 1–19 atoms (H, C, N, O, Cl), charge +1, 0, –1
• MB16-43: 58 entries, 2–16 atoms (H, Li, Be, B, C, N, O, F, Na, Mg, Al, Si, P, S, Cl), singlet, doublet
• UPU23: 24, entries, 59 atoms (H, C, N, O, P), charge –1
• X23: 23 entries, 12–72 (H, C, N, O), 3D periodic