WeiLiweili
commented
10 months ago Hi,
Sounds this is because there is no Gaussian_methods.py in libra_py directory, whereas init.py in the same directory does include "Gaussian_methods". If you remove "Gaussian_methods" from init.py, then the error will disappear.
The Gaussian_methods.py was moved to libra_py/packages/gaussian/methods.py, you can call the module through import libra_py.packages.gaussian.methods as Gaussian_methods, and then explore various functionals defined in this module.
Wei
On Mon, Feb 5, 2024 at 11:55 AM ChemYin @.***> wrote:
Hi, I have successfully compiled libra-code (v5.5.0) with anaconda in following steps:
conda remove --name libra --all conda create -n libra python=3.7 conda activate libra conda install -y -c conda-forge numpy scipy matplotlib imageio jupyter_core conda install -y ipykernel conda install -y -c rmg py3dmol
Next, all what we actually need:
conda install -y conda-build make conda install -y -c conda-forge gcc_linux-64=12.2.0 gxx_linux-64=12.2.0 cmake=3.24.2 boost=1.80.0 python-devtools llvm-openmp conda install -y -c conda-forge/label/gcc7 eigen mpfr conda install -y -c psi4/label/dev libint2=2.7.1 conda install -y -c anaconda h5py gmp cd ~/app/ git clone https://github.com/Quantum-Dynamics-Hub/libra-code.git libra cd libra git checkout devel mkdir _build && cd _build && cmake ../ make -j4 export PYTHONPATH=/home/mpiusr/app/libra/_build/src:$PYTHONPATH
But, I encountered some issues when I run the test jobs in libra-code, the following errors appear:
(libra) @.*** test_1_init_system]$ python run_test.py
/home/mpiusr/app/anaconda/3/envs/libra/lib/python3.7/importlib/_bootstrap.py:219: RuntimeWarning: to-Python converter for std::vector<std::vector<int, std::allocator
>, std::allocator<std::vector<int, std::allocator > > > already registered; second conversion method ignored. return f(*args, **kwds)
/home/mpiusr/app/anaconda/3/envs/libra/lib/python3.7/importlib/_bootstrap.py:219: RuntimeWarning: to-Python converter for boost::python::detail::container_element<std::vector<std::vector<int, std::allocator
>, std::allocator<std::vector<int, std::allocator > > >, unsigned long, boost::python::detail::final_vector_derived_policies<std::vector<std::vector<int, std::allocator >, std::allocator<std::vector<int, std::allocator > > >, false> > already registered; second conversion method ignored. return f(*args, **kwds)
/home/mpiusr/app/anaconda/3/envs/libra/lib/python3.7/importlib/_bootstrap.py:219: RuntimeWarning: to-Python converter for std::vector<std::vector<float, std::allocator
>, std::allocator<std::vector<float, std::allocator > > > already registered; second conversion method ignored. return f(*args, **kwds)
/home/mpiusr/app/anaconda/3/envs/libra/lib/python3.7/importlib/_bootstrap.py:219: RuntimeWarning: to-Python converter for boost::python::detail::container_element<std::vector<std::vector<float, std::allocator
>, std::allocator<std::vector<float, std::allocator > > >, unsigned long, boost::python::detail::final_vector_derived_policies<std::vector<std::vector<float, std::allocator >, std::allocator<std::vector<float, std::allocator > > >, false> > already registered; second conversion method ignored. return f(*args, **kwds)
/home/mpiusr/app/anaconda/3/envs/libra/lib/python3.7/importlib/_bootstrap.py:219: RuntimeWarning: to-Python converter for std::vector<std::vector<double, std::allocator
>, std::allocator<std::vector<double, std::allocator > > > already registered; second conversion method ignored. return f(*args, **kwds)
/home/mpiusr/app/anaconda/3/envs/libra/lib/python3.7/importlib/_bootstrap.py:219: RuntimeWarning: to-Python converter for boost::python::detail::container_element<std::vector<std::vector<double, std::allocator
>, std::allocator<std::vector<double, std::allocator > > >, unsigned long, boost::python::detail::final_vector_derived_policies<std::vector<std::vector<double, std::allocator >, std::allocator<std::vector<double, std::allocator > > >, false> > already registered; second conversion method ignored. return f(*args, **kwds)
/home/mpiusr/app/anaconda/3/envs/libra/lib/python3.7/importlib/_bootstrap.py:219: RuntimeWarning: to-Python converter for std::vector<std::vector<std::complex
, std::allocator<std::complex > >, std::allocator<std::vector<std::complex , std::allocator<std::complex > > > > already registered; second conversion method ignored. return f(*args, **kwds)
/home/mpiusr/app/anaconda/3/envs/libra/lib/python3.7/importlib/_bootstrap.py:219: RuntimeWarning: to-Python converter for boost::python::detail::container_element<std::vector<std::vector<std::complex
, std::allocator<std::complex > >, std::allocator<std::vector<std::complex , std::allocator<std::complex > > > >, unsigned long, boost::python::detail::final_vector_derived_policies<std::vector<std::vector<std::complex , std::allocator<std::complex > >, std::allocator<std::vector<std::complex , std::allocator<std::complex > > > >, false> > already registered; second conversion method ignored. return f(*args, **kwds)
Traceback (most recent call last):
File "run_test.py", line 23, in
from libra_py import *AttributeError: module 'libra_py' has no attribute 'Gaussian_methods'
I would greatly appreciate your assistance in resolving these issues.
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alexvakimov
Hi, I have successfully compiled libra-code (v5.5.0) with anaconda in following steps:
But, I encountered some issues when I run the test jobs in libra-code, the following errors appear:
I would greatly appreciate your assistance in resolving these issues.