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You may want to type "apt install libxc-dev" to install it easily using aptitude.
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LibXML2. Although the most linux distribution contains LibXML2 by default, you need developer files.
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You may want to type "apt install libxml2-dev" to install the developer files easily using aptitude.
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GSL (GNU Scientific libraries).
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See http://www.gnu.org/software/gsl/.
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You may want to type "apt install libgsl-dev" to install it easily using aptitude.
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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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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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## Install Option variables for CMake
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* Mandatory variables
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- [H<sub>2</sub><sup>+</sup> dissociation curve using KLI] (/tutorial/H2-plus-dissociation)
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* Technical reports
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- [PAW initialization speed and memory] (/reports/PAW-technical-report-for-memory-and-initialization-time)
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# Examples
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- If you needs example to run ACE-Molecule, please check test folder[test](https://gitlab.com/aceteam.kaist/ACE-Molecule/tree/master/test/acceptance-test) and [variables] (https://gitlab.com/aceteam.kaist/ACE-Molecule/wikis/variables) |