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Pull requests: MolSSI/QCElemental

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Pull requests list

add chgmult to Molecule repr
#340 opened Jun 19, 2024 by loriab Loading…
2 tasks done
1
1
literal schema_name
#337 opened Jun 7, 2024 by loriab Loading…
2 tasks
enable atom_format and ghost_format
#332 opened Dec 1, 2023 by loriab Loading…
2 tasks
1
noncontig passthrough
#299 opened Nov 11, 2022 by loriab Loading…
1 of 2 tasks
1
2
start use_masses functionality in to_string
#295 opened Jun 23, 2022 by loriab Loading…
2 tasks done
1
Add gdb format molecule reading
#291 opened Jun 11, 2022 by loriab Loading…
2 tasks done
8
basisset renormalization
#230 opened Jul 14, 2020 by loriab Loading…
1 of 4 tasks
3
Multipoles
#133 opened Sep 19, 2019 by loriab Loading…
6
better "extras" passing in Molecule for EFP
#124 opened Sep 3, 2019 by loriab Loading…
2 of 4 tasks
5
ProTip! What’s not been updated in a month: updated:<2024-06-21.