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README.txt
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README.txt
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CoFFEE: Corrections For Formation Energy and Eigenvalues
is a complete electrostatic corrections package applicable
to charged defects in 3D (bulk), 2D (slabs, 2D materials) and
1D (nanowires, nanoribbons) systems. The code is released
under the BSD license. Please cite the following paper if
you use this code in your work:
CoFFEE: Corrections For Formation Energy and Eigenvalues for charged defect simulations,
Mit H. Naik and Manish Jain,
Computer Physics Communications 226, 114 - 126 (2018).
http://www.sciencedirect.com/science/article/pii/S0010465518300158
https://arxiv.org/abs/1705.01491
The UserGuide.pdf helps you run through the installation,
examples and in setup of your input files for the code.
----------------------------------------------------------
DEPENDENCIES:
1. SciPy (https://www.scipy.org/install.html)
2. NumPy (https://docs.scipy.org/doc/numpy/user/install.html)
3. mpi4py (https://mpi4py.scipy.org/docs/usrman/install.html)
4. matplotlib (http://matplotlib.org/users/installing.html)
5. Cython, if you wish to make any changes to the Poisson solver.
----------------------------------------------------------
INSTALL:
Run the following command from the CoFFEE folder:
python3 setup.py build_ext -b PoissonSolver/
This checks for the dependencies and compiles the
C routines in the folders:
PoissonSolver/MV_2D_cy/,
PoissonSolver/MV_1D_cy/ and
PoissonSolver/PS_3D_cy/
If you have Cython intalled, this command will first
Cythonize the .pyx files present in these directories,
and then compile the .c file generated.
On compiling the C code, this creates the following .so files in
the PoissonSolver/ folder:
matvec1D.so
matvec2D.so
ps3D.so
(In case these file names have changed for some reason, you would have to
rename them to the above.)
(Run clean.py to remove the .so files before recompilation)
---------------------------------------------------------
To report current bugs or problems, contact
Mit H. Naik: [email protected]
Manish Jain: [email protected]
---------------------------------------------------------