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# Installation
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ACE-Molecule currently contains 4 mandatory dependencies. First of all, Trilinos packages, which is developed by Sandia National Lab. takes charge of linear algebraic operations in ACE-Molecule. The most of performance-sensitive part is done by Trilinos package. Thus, please take care of installing Trilinos package to obtain high performance. Also, default configurations used for ACE-Molecule is determined as the same to the configuration that are used for Trilinos.
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Libxc is exchange-correlation libraries. Except a few functionals, most of functionals are rely on that library. GSL library takes charge of the multi-dimensional conjugate gradient routine for geometry optimization. CMake(minimum version 2.8) is required to install ACE-Molecule.
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ACE-Molecule currently contains 3 mandatory dependencies. First of all, Trilinos packages, which is developed by Sandia National Lab. takes charge of linear algebraic operations in ACE-Molecule. The most of performance-sensitive part is done by Trilinos package. Thus, please take care of installing Trilinos package to obtain high performance. Also, default configurations used for ACE-Molecule is determined as the same to the configuration that are used for Trilinos.
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Libxc is exchange-correlation libraries. Except a few functionals, most of functionals are rely on that library. To install ACE-Molecule, CMake(minimum version 2.8) is required.
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For optional libraries, please refer the below list
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CUDA : If you want to enable GPU, CUDA library should be given
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MAGMA : For GPU calculations, this is optional dependency. See [Installation tutorial](https://gitlab.com/aceteam.kaist/ACE-Molecule/wikis/tutorial/Installation)
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GSL (GNU Scientific libraries) : See http://www.gnu.org/software/gsl/. You may want to type "apt install libgsl-dev" to install it easily using aptitude.
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GSL (GNU Scientific libraries) : See http://www.gnu.org/software/gsl/. You may want to type "apt install libgsl-dev" to install it easily using aptitude. GSL library takes charge of the multi-dimensional conjugate gradient routine for geometry optimization.
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## Install Option variables for CMake
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### Mandatory variables
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- TRILINOS_PATH (PATH): Path to Trilinos package.
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- LIBXC_PATH (PATH): Path to libxc library (currently supports static linking only).
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- GSL_PATH (PATH): Path to GSL library (currently supports static linking only).
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- MKL_PATH (PATH): Path to MKL library.
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### Optional variables
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- CMAKE_CXX_FLAGS (STRING): CXX compile flags.
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- EMABLE_CI (BOOL): Enable CI.
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- ENABLE_EX_DIAG (BOOL): Almost depreciated. Compiles and enables BlockKrylovSchur and BlockDavidson solver from Trilinos Anasazi.
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- GSL_PATH (PATH): Path to GSL library (currently supports static linking only).
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- EDISON (BOOL): Compiles for EDISON version. Some inputs are modified and adds default values.
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- CUDA_TOOLKIT_ROOT_DIR (PATH)
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- CUDA_FLAGS (STRING)
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