problem installing ASED3 about ase_ani HOT 4 OPEN

@icamps there are two separate errors. First "file not found" because in example ani_quicktest.py we use a relative path. Go to "~/bin/ASE_ANI/" and execute python3 examples/ani_quicktest.py one more time.

Second, D3 correction is totally optional, but if you'd like to have it, please try:

git clone https://github.com/isayev/ased3
cd ased3
python setup.py install

from ase_ani.

@isayev Thanks for the quick response!

I continue getting errors.

As I am beginning to play with ASE_ANI, I am not really sure if I will make use of D3 correction (probably yes), but at this time, I am just running the tests to see if the installation is ok, and I do not know how to disable the use of D3 in the examples.

I am confused. When I execute python3 examples/ani_quicktest.py, Iḿ using python3, but when installing ASED3 executing python setup.py install I am using python2.7, right?

Installing ASED3 with python, I got a different error now:
fortran:f90: build/src.linux-x86_64-2.7/ased3/_d3-f2pywrappers2.f90 /usr/bin/gfortran -Wall -g -Wall -g -shared build/temp.linux-x86_64-2.7/build/src.linux-x86_64-2.7/ased3/_d3module.o build/temp.linux-x86_64-2.7/build/src.linux-x86_64-2.7/build/src.linux-x86_64-2.7/ased3/fortranobject.o build/temp.linux-x86_64-2.7/ased3/_d3params.o build/temp.linux-x86_64-2.7/ased3/_d3.o build/temp.linux-x86_64-2.7/build/src.linux-x86_64-2.7/ased3/_d3-f2pywrappers2.o -L/usr/lib/gcc/x86_64-linux-gnu/7 -L/usr/lib/gcc/x86_64-linux-gnu/7 -liomp5 -lgfortran -o build/lib.linux-x86_64-2.7/ased3/_d3.so /usr/bin/ld: cannot find -liomp5 collect2: error: ld returned 1 exit status error: Command "/usr/bin/gfortran -Wall -g -Wall -g -shared build/temp.linux-x86_64-2.7/build/src.linux-x86_64-2.7/ased3/_d3module.o build/temp.linux-x86_64-2.7/build/src.linux-x86_64-2.7/build/src.linux-x86_64-2.7/ased3/fortranobject.o build/temp.linux-x86_64-2.7/ased3/_d3params.o build/temp.linux-x86_64-2.7/ased3/_d3.o build/temp.linux-x86_64-2.7/build/src.linux-x86_64-2.7/ased3/_d3-f2pywrappers2.o -L/usr/lib/gcc/x86_64-linux-gnu/7 -L/usr/lib/gcc/x86_64-linux-gnu/7 -liomp5 -lgfortran -o build/lib.linux-x86_64-2.7/ased3/_d3.so" failed with exit status 1

If I try to install with python3, the error is the same as before: the file Python.h is missing.

A rapid googling about /usr/bin/ld: cannot find -liomp5 give that it could be related with python2-numpy-mkl

I suppose that in order to use ASE_ANI (that is developed for Python3, I have to configure ASED3 with Python3 too, right?

from ase_ani.

1. No everything in python3.6!
2. Yes, you are missing liomp5, check if you have Intel MKL, or any other custom BLAS library installed. Often the problem is that your $LD_LIBRARY_PATH variable is not defined.

from ase_ani.