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aquarius-chem

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Analyzed about 14 hours ago. based on code collected about 14 hours ago.

Commit Message	Contributor	Files Modified	Lines Added	Lines Removed	Code Location	Date
Sep 09, 2024 — Sep 09, 2025 Showing page 9 of 14 Search / Filter on:
Fix	Devin Matthews	More...				almost 12 years ago
Removed debug statements and some minor other things	Devin Matthews	More...				almost 12 years ago
Fix for errors with symmetry in parallel	Devin Matthews	More...				almost 12 years ago
Point group symmetry working (D2h), added tensor names	Devin Matthews	More...				almost 12 years ago
Minor bugfix	Devin Matthews	More...				almost 12 years ago
Merge branch 'master' of https://code.google.com/p/aquarius-chem	Devin Matthews	More...				almost 12 years ago
trivial fix, configure was not fully merged	Edgar Solomonik	More...				almost 12 years ago
Cleaned up some error messages; fixed several memory leaks; revamp water cluster generator script	Devin Matthews	More...				almost 12 years ago
Avoid "using typename ..." for stupid compilers	Devin Matthews	More...				almost 12 years ago
Make diagnostics at end of AOMOIntegrals useful in parallel	Devin Matthews	More...				almost 12 years ago
Merge branch 'master' of https://code.google.com/p/aquarius-chem	Devin Matthews	More...				almost 12 years ago
Various bugfixes (some major)	Devin Matthews	More...				almost 12 years ago
Fixed frozen core bug	Devin Matthews	More...				almost 12 years ago
Use new CTF interface	Devin Matthews	More...				almost 12 years ago
Merge branch 'new_input'	Devin Matthews	More...				almost 12 years ago
Merge branch 'new_input' of https://github.com/devinamatthews/aquarius into new_input	Devin Matthews	More...				almost 12 years ago
Merge branch 'master' of https://github.com/devinamatthews/aquarius	Devin Matthews	More...				almost 12 years ago
Added element access through SymblockedTensor to hide implementation	Devin Matthews	More...				almost 12 years ago
Added orthogonalization operator to vec3	Devin Matthews	More...				almost 12 years ago
Deallocate tensors in reverse order	Devin Matthews	More...				almost 12 years ago
Fix sign error in axis-to-axis rotation	Devin Matthews	More...				almost 12 years ago
Added detection for symmetric rotor point groups	Devin Matthews	More...				almost 12 years ago
Remove testing code	Devin Matthews	More...				almost 12 years ago
Turn symmetry off by default	Devin Matthews	More...				almost 12 years ago
Do not throw error if convergence is not reached	solomon	More...				almost 12 years ago
Added lapack to BGQ link, removed -Wall which xlc does not recognize.	Edgar Solomonik	More...				almost 12 years ago
Adjusted interface with CTF to use new routine names.	solomon	More...				almost 12 years ago
D2h point group symmetry working for integrals though AOMO, some contractions for CC still need work.	Devin Matthews	More...				almost 12 years ago
AO Integrals and AO SCF work with D2h symmetry	Devin Matthews	More...				almost 12 years ago
Fixed for BG/Q	Edgar Solomonik	More...				almost 12 years ago

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