tobigithub quantum-xtb issues

tobigithub / quantum-xtb

Benchmarks and examples for Grimme's semiempirical GFNn-xTB

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xtb on AWS Graviton2

#23 tobigithub opened 4 years ago
1
create docker and singularity solution for xtb

#22 tobigithub opened 4 years ago
0
xtb gfortran-8 compilation on ARM platform

#21 tobigithub opened 4 years ago
0
xtb gfortran-8 compilation on ARM architecture

#20 tobigithub closed 4 years ago
0
gcc compilation of xtb

#19 tobigithub opened 4 years ago
3
cuby4 interface examples

#18 tobigithub opened 4 years ago
0
check omp export OMP_MAX_ACTIVE_LEVELS

#17 tobigithub opened 4 years ago
0
Add olestra GBSA for multiple solvents

#16 tobigithub opened 4 years ago
0
Add Tian Lu (sobereva) gaussian xtb interface

#15 tobigithub opened 4 years ago
1
Add Windows installation and use (WSL)

#14 tobigithub opened 4 years ago
0
Create WIKI sidebar

#13 tobigithub opened 4 years ago
0
add caffeine

#12 tobigithub opened 4 years ago
0
Add fullerenes

#11 tobigithub opened 4 years ago
0
Add waterbox for CREST

#10 tobigithub opened 4 years ago
0
add sodiated alanylglycine

#9 tobigithub opened 4 years ago
0
Add ginseng

#8 tobigithub opened 4 years ago
0
Add LEU-ENK

#7 tobigithub opened 4 years ago
0
Add aniline

#6 tobigithub opened 4 years ago
0
add PMW dataset

#5 tobigithub opened 4 years ago
1
add benchmarks and threaded scaling

#4 tobigithub opened 4 years ago
0
add C6H6 series

#3 tobigithub opened 4 years ago
0
update readme

#2 tobigithub opened 4 years ago
0
WIKI figures

#1 tobigithub closed 4 years ago
0