fix install bugs - Githubissues

theochem / horton

HORTON: Helpful Open-source Research TOol for N-fermion systems

http://theochem.github.io/horton/

GNU General Public License v3.0

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fix install bugs #299

Closed yingxingcheng closed 1 year ago

yingxingcheng commented 1 year ago

There are two bugs when installing Horton with Python3 using ./setup.py install:

The libint-2.0.3 library: #if LIBINT2_MAX_AM_eri < MAX_SHELL_TYPE should be #if LIBINT2_MAX_AM_ERI < MAX_SHELL_TYPE in /horton/gbasis/ints.cpp.
Downloading libxc-3.0.0 from the official website is currently not available. However, one can download it from this source: https://src.fedoraproject.org/lookaside/extras/libxc/.

Other known issues:

Some tests fail when using libxc-3.0.0, such as the m05 functional.

matt-chan commented 1 year ago

Hi @yingxingcheng ,

This PR is fine, but the recommended way to install HORTON is to use conda-forge. We included the feedstock into the main conda-forge repo so it should be built automatically now.

I will merge this one in though!