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Fix for ext charge chunk parallelism CI #2215: Commit 3158f13 pushed by bhourahine
15m 24s coulombChunkFix
coulombChunkFix
15m 24s
Internal structure coords CI #2214: Commit 5d8c2eb pushed by bhourahine
17m 13s qmmm_perturbation
qmmm_perturbation
17m 13s
Start of restructure of API call CI #2213: Commit 30983df pushed by bhourahine
16m 1s qmmm_perturbation
qmmm_perturbation
16m 1s
Jacobian for atom derivative CI #2212: Commit 958ec59 pushed by bhourahine
16m 54s qmmm_perturbation
qmmm_perturbation
16m 54s
Subset perturbation for atoms CI #2211: Commit cb36fe8 pushed by bhourahine
15m 3s qmmm_perturbation
qmmm_perturbation
15m 3s
Rearange routine and weighted displacements CI #2210: Commit d833457 pushed by bhourahine
16m 51s qmmm_perturbation
qmmm_perturbation
16m 51s
Minor comment change CI #2209: Commit bebad6b pushed by bhourahine
4m 30s qmmm_perturbation
qmmm_perturbation
4m 30s
Changes for groups of charges CI #2208: Commit d0c0405 pushed by bhourahine
15m 22s qmmm_perturbation
qmmm_perturbation
15m 22s
Atom derivatives wrt MM atoms CI #2207: Commit d9d6087 pushed by bhourahine
15m 29s qmmm_perturbation
qmmm_perturbation
15m 29s
Fix use of lattice steps for FIRE opt CI #2206: Commit c21384e pushed by bhourahine
15m 0s fireMaxLatticeStep
fireMaxLatticeStep
15m 0s
Write at end of geometry CI #2205: Commit 3b46165 pushed by bhourahine
15m 3s printLatticeSummary
printLatticeSummary
15m 3s
Move control structure into own type CI #2204: Commit 11dc42f pushed by bhourahine
15m 10s printLatticeSummary
printLatticeSummary
15m 10s
Start of perturbation refactor CI #2203: Commit 225cfcf pushed by bhourahine
1m 55s perturbPotentialRefactor
perturbPotentialRefactor
1m 55s
Minor force speed-up CI #2202: Commit 98c9104 pushed by bhourahine
15m 0s qmmm_perturbation
qmmm_perturbation
15m 0s
Fix forces CI #2201: Commit 0176f22 pushed by bhourahine
15m 13s qmmm_perturbation
qmmm_perturbation
15m 13s
Test update CI #2200: Commit 8fb398c pushed by bhourahine
15m 32s qmmm_perturbation
qmmm_perturbation
15m 32s
Test case for external charges CI #2199: Commit 52af77d pushed by bhourahine
15m 24s qmmm_perturbation
qmmm_perturbation
15m 24s
Keyword for BLACS communicator selection CI #2198: Commit b74ea86 pushed by bhourahine
16m 8s concurrentBLACS
concurrentBLACS
16m 8s
Update scalapackfx repo location CI #2197: Commit 7699448 pushed by bhourahine
16m 3s concurrentBLACS
concurrentBLACS
16m 3s
Concurrent branches CI #2196: Commit 7e1a071 pushed by bhourahine
15m 42s main
main
15m 42s
Next try for concurrency CI #2195: Commit f8b8dba pushed by bhourahine
17m 10s concurrentBranches
concurrentBranches
17m 10s
Atom derivatives wrt MM atoms CI #2194: Commit 009bc79 pushed by bhourahine
16m 6s qmmm_perturbation
qmmm_perturbation
16m 6s
Correct comment in API include file CI #2193: Commit b627a6d pushed by bhourahine
1m 38s main
main
1m 38s
Api cleaning CI #2192: Commit 75ed958 pushed by bhourahine
14m 27s qmmm_perturbation
qmmm_perturbation
14m 27s
Correct comment in API include CI #2191: Commit 882a0ac pushed by bhourahine
15m 55s minorCommentApiC
minorCommentApiC
15m 55s