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devinamatthews
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aquarius
Aquarius is a parallel quantum chemistry package built on the Cyclops Tensor Framework which provides high-performance structured tensor operations. Aquarius is primarily focused on iterative methods such as CC, CI, and EOMCC.
BSD 3-Clause "New" or "Revised" License
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run python 2to3 to fix print syntax
#26
jeffhammond
opened
8 months ago
0
run Python 2to3 on test/water_clusters/make_input.py
#25
jeffhammond
closed
8 months ago
1
update configure
#24
jeffhammond
closed
2 years ago
3
Code doesn't compile with GCC 9.2.1 or Intel 19
#23
susilehtola
opened
5 years ago
8
Use main CTF repository.
#22
susilehtola
closed
2 years ago
1
Task type molecule not found
#21
keceli
closed
7 years ago
14
telescoping initial guesses for CC
#20
jeffhammond
opened
7 years ago
0
segfault in symmetric code with C60
#19
jeffhammond
closed
7 years ago
6
cross compilation does not work
#18
jeffhammond
opened
7 years ago
0
documentation
#17
jeffhammond
opened
7 years ago
0
add latest Fortran MPI library name
#16
jeffhammond
closed
8 years ago
5
add mpifort to libs test
#15
jeffhammond
closed
8 years ago
3
linking to lgomp when compiling with Intel compilers
#14
solomonik
closed
8 years ago
3
CCSDT with CCSD subiterations
#13
snelliott
closed
8 years ago
0
separable benchmarking capability
#12
solomonik
opened
8 years ago
7
aomoints memory usage
#11
solomonik
opened
8 years ago
0
flop counting in aomoints
#10
solomonik
opened
8 years ago
0
1eints performance
#9
solomonik
closed
8 years ago
5
how to use `basis.basis_set` to override default path for basis set?
#8
jeffhammond
opened
9 years ago
0
CCSD guess for CCSDT
#7
jturney
closed
9 years ago
2
Elemental kiss_fft missing
#6
jeffhammond
closed
9 years ago
2
About integral package
#5
sunqm
opened
9 years ago
0
fuse three OpenMP parallel regions into one
#4
jeffhammond
closed
9 years ago
9
Sam's recent changes
#3
samblau
closed
10 years ago
0
Making Sam branch of devinmatthews/aquarius
#2
samblau
closed
10 years ago
0
timer resolution too low?
#1
jeffhammond
closed
9 years ago
8