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Update README.md on required Siesta version
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jonaslb committed Jun 11, 2020
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5 changes: 3 additions & 2 deletions README.md
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Expand Up @@ -60,7 +60,7 @@ Relevant properties, other than those returned directly, can be read from the ou
It is recommended to use [sisl](https://github.com/zerothi/sisl) for this.
There are some shortcuts for the hamiltonian (as shown above), as well as density matrices and fermi energy.

Further you may need to use a patched Siesta (there are two bugs that might cause crashes) -- see [JonasLB's Siesta branch on Gitlab](https://gitlab.com/jonaslb/siesta) for the patched version. (see readme in the `jolubmaster` branch)
You should use a Siesta version later than the git master as of 2020-06-10, as a few fixes regarding library operation were merged at this point.


## Obtaining source, building and installing
Expand All @@ -72,7 +72,8 @@ It *should* work for both intel and gnu compilers, but be aware that LTO can com

On some platforms it is necessary to link more libraries than Siesta is otherwise compiled with. It is currently a little unclear why, but in one case I needed to use `EXTRA_COMP_ARGS="-lmkl_avx512 -lmkl_def"` (which the setup.py-file will recognize).

As noted above also see [JonasLB's Siesta branch on Gitlab](https://gitlab.com/jonaslb/siesta) for two patches that fixes some SiestaAsASubroutine crashes. (see readme in the `jolubmaster` branch)
As noted above, you should use a Siesta version later than the git master as of 2020-06-10.


## Behaviour
See also [the SiestaSubroutine readme](https://gitlab.com/siesta-project/siesta/tree/master/Util/SiestaSubroutine/README).
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9 changes: 7 additions & 2 deletions setup.py
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Expand Up @@ -136,8 +136,12 @@ def build_fortran(compiler, c_args, includes):

cythonmods = cythonize([Extension(**extargs)])

long_description = (Path(__file__).parent / "README.md").read_text()

setup(
name="psiesta",
packages=['psiesta'],
version='0.3',
include_dirs=[np.get_include()],
ext_modules=cythonmods,
zip_safe=False,
Expand All @@ -146,10 +150,11 @@ def build_fortran(compiler, c_args, includes):
"mpi4py",
"sisl",
],
packages=['psiesta'],
version='0.3',
description='Siesta as a Python library',
long_description=long_description,
long_description_content_type="text/markdown",
author="Jonas Lundholm Bertelsen",
url="https://github.com/jonaslb/psiesta",
license="GPLv3+",
python_requires='>=3.6',
)

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