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qzhu2017 / CSP_BO

Crystal Structure Prediction with Bayesian Optimization
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BLAS support #31

Open qzhu2017 opened 3 years ago

qzhu2017 commented 3 years ago

@pedroantoniosantosf I just tried openblas as well.

Without BLAS

(base) qiangzhu@Qiangs-MacBook-Pro:~/Desktop/github/CSP_BO/Cpp_code/Kff_QZ$ python dot_kernel.py 
Elapsed time:  20.623739004135132

OPENBLAS

(base) qiangzhu@Qiangs-MacBook-Pro:~/Desktop/github/CSP_BO/Cpp_code/Kff_QZ_blas$ python run.py 
before call
after call 17.099353313446045
[[ 6.89232335e-04 -1.53988009e-04 -1.64843999e-01]
 [-1.53988009e-04  3.35747719e-03  6.01676993e-01]
 [-1.64843999e-01  6.01676993e-01  2.15199345e+02]]
17.57541513442993

I think it will be good to provide an option to see if we can use bias for compilation. We don't have to do it at the moment. Probably you can take care of it later after we get all codes done.

pedroantoniosantosf commented 3 years ago

@pedroantoniosantosf I just tried openblas as well.

Without BLAS

(base) qiangzhu@Qiangs-MacBook-Pro:~/Desktop/github/CSP_BO/Cpp_code/Kff_QZ$ python dot_kernel.py 
Elapsed time:  20.623739004135132

OPENBLAS

(base) qiangzhu@Qiangs-MacBook-Pro:~/Desktop/github/CSP_BO/Cpp_code/Kff_QZ_blas$ python run.py 
before call
after call 17.099353313446045
[[ 6.89232335e-04 -1.53988009e-04 -1.64843999e-01]
 [-1.53988009e-04  3.35747719e-03  6.01676993e-01]
 [-1.64843999e-01  6.01676993e-01  2.15199345e+02]]
17.57541513442993

I think it will be good to provide an option to see if we can use bias for compilation. We don't have to do it at the moment. Probably you can take care of it later after we get all codes done.

Ok, I can see it later