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Add the xTB backends to environment.yml (#72) Python application #145: Commit 46c8d93 pushed by galjos
2m 3s main
main
2m 3s
Report the xTB toolchain in thermo doctor (#71) Python application #144: Commit ee34db1 pushed by galjos
2m 5s main
main
2m 5s
Add the xTB backends to environment.yml Python application #143: Pull request #72 opened by galjos
2m 2s environment-yml-backends
environment-yml-backends
2m 2s
Report the xTB toolchain in thermo doctor Python application #142: Pull request #71 opened by galjos
2m 4s doctor-xtb-toolchain
doctor-xtb-toolchain
2m 4s
Add a native-xtb engine with implicit solvation for open-shell specie… Python application #141: Commit b87b46c pushed by galjos
1m 54s main
main
1m 54s
Close validation gaps: broaden cross-checks, benchmark, and document … Python application #140: Commit 168ed3a pushed by galjos
1m 55s main
main
1m 55s
Add a native-xtb engine with implicit solvation for open-shell species Python application #139: Pull request #70 opened by galjos
1m 58s xtb-cli-backend
xtb-cli-backend
1m 58s
Close validation gaps: broaden cross-checks, benchmark, and document Python application #138: Pull request #69 opened by galjos
1m 49s close-validation-gaps
close-validation-gaps
1m 49s
Add a GFN-xTB engine (tblite) alongside DFTB+ (#68) Python application #137: Commit fd6cac2 pushed by galjos
2m 12s main
main
2m 12s
Add a GFN-xTB engine (tblite) alongside DFTB+ Python application #136: Pull request #68 opened by galjos
2m 14s xtb-engine
xtb-engine
2m 14s
Add Grimme's quasi-RRHO vibrational entropy option (#67) Python application #135: Commit c403e97 pushed by galjos
1m 47s main
main
1m 47s
Add Grimme's quasi-RRHO vibrational entropy option Python application #134: Pull request #67 opened by galjos
1m 56s quasi-rrho-entropy
quasi-rrho-entropy
1m 56s
Add GBSA/ALPB implicit solvation to the DFTB+ pipeline (#66) Python application #133: Commit f6cdc58 pushed by galjos
1m 48s main
main
1m 48s
Add GBSA/ALPB implicit solvation to the DFTB+ pipeline Python application #132: Pull request #66 opened by galjos
2m 14s dftbplus-implicit-solvation
dftbplus-implicit-solvation
2m 14s
Add mio as a selectable DFTB parameter set (#65) Python application #131: Commit 8441e81 pushed by galjos
1m 47s main
main
1m 47s
Add mio as a selectable DFTB parameter set Python application #130: Pull request #65 opened by galjos
1m 54s mio-parameter-set
mio-parameter-set
1m 54s
Run open-shell species spin-polarised in DFTB+ automatically (#64) Python application #129: Commit d51d08a pushed by galjos
1m 46s main
main
1m 46s
Run open-shell species spin-polarised in DFTB+ automatically Python application #128: Pull request #64 synchronize by galjos
1m 48s spin-polarized-dftbplus
spin-polarized-dftbplus
1m 48s
Run open-shell species spin-polarised in DFTB+ automatically Python application #127: Pull request #64 opened by galjos
2m 4s spin-polarized-dftbplus
spin-polarized-dftbplus
2m 4s
Support explicit spin; default to the minimum-spin ground state (#63) Python application #126: Commit 1395885 pushed by galjos
1m 49s main
main
1m 49s
Support explicit spin; default to the minimum-spin ground state Python application #125: Pull request #63 synchronize by galjos
2m 37s add-explicit-spin
add-explicit-spin
2m 37s
Support explicit spin; default to the minimum-spin ground state Python application #124: Pull request #63 synchronize by galjos
2m 5s add-explicit-spin
add-explicit-spin
2m 5s
Support explicit spin; default to the minimum-spin ground state Python application #123: Pull request #63 synchronize by galjos
1m 56s add-explicit-spin
add-explicit-spin
1m 56s
Reject imaginary vibrational frequencies instead of returning NaN (#62) Python application #122: Commit 199c3eb pushed by galjos
2m 8s main
main
2m 8s
Support explicit spin; default to the minimum-spin ground state Python application #121: Pull request #63 opened by galjos
1m 55s add-explicit-spin
add-explicit-spin
1m 55s