build:optpkgs
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build:optpkgs [2016/04/20 17:58] – [Wannier90] Yann Pouillon | build:optpkgs [2017/05/25 10:26] – Matthieu Verstraete | ||
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===== Overview ===== | ===== Overview ===== | ||
+ | The following list includes plugin libraries which abinit can use to add features (DMFT, Wannier functions...) and interoperability (other pseudopotential formats...). They are listed in alphabetical order, not by order of importance. Several are available as fallbacks for abinit: see the options of the configure script for more details, and some links below on installation procedures. | ||
===== AtomPAW ===== | ===== AtomPAW ===== | ||
- | xxx | + | AtomPAW is a generation library for PAW atomic data sets (like pseudopotentials) created by Prof Nathalie Holzwarth and developed in close collaboration with the ABINIT team. It is the reference package to generate datasets for ABINIT, but several others can be used as well. |
You can download AtomPAW from its [[http:// | You can download AtomPAW from its [[http:// | ||
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Our [[build: | Our [[build: | ||
- | //Please note that AtomPAW depends on [[build:extdeps# | + | //Please note that AtomPAW depends on [[build:minreq# |
<WRAP tip> | <WRAP tip> | ||
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===== BigDFT ===== | ===== BigDFT ===== | ||
- | xxx | + | BigDFT is a DFT code, solving the Kohn Sham equations in a Wavelet basis set. It is adapted for large systems with multiresolution and many nice features (PAW, fancy Poisson solvers, QM/MM...). BigDFT is interfaced with and can be called from ABINIT, to exploit some features of the latter. |
You can download BigDFT from its [[http:// | You can download BigDFT from its [[http:// | ||
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Our [[build: | Our [[build: | ||
- | //Please note that BigDFT requires [[build:extdeps# | + | //Please note that BigDFT requires [[build:minreq# |
===== ETSF_IO ===== | ===== ETSF_IO ===== | ||
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Our [[build: | Our [[build: | ||
- | //Please note that ETSF_IO depends on [[build:extdeps# | + | //Please note that ETSF_IO depends on [[build:minreq# |
===== GSL ===== | ===== GSL ===== | ||
- | xxx | + | GSL is the GNU Scientific Library, and implements many mathematical algorithms, optimization, |
You can download the GSL from the [[http:// | You can download the GSL from the [[http:// | ||
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===== Levmar ===== | ===== Levmar ===== | ||
- | xxx | + | Levmar is a library implementing the Levenberg-Marquardt optimization algorithm, which ABINIT can call and use. |
You can download Levmar from its [[http:// | You can download Levmar from its [[http:// | ||
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===== Libpspio ===== | ===== Libpspio ===== | ||
- | xxx | + | Libpspio is a library for interchange (input and output) of different pseudopotential file formats. It supports a number of them for many different codes. |
You can download Libpspio from its [[https:// | You can download Libpspio from its [[https:// | ||
Our [[build: | Our [[build: | ||
- | |||
- | ===== LibXC ===== | ||
- | |||
- | xxx | ||
- | |||
- | You can download LibXC from its [[http:// | ||
- | |||
- | Our [[build: | ||
- | |||
- | ===== NetCDF ===== | ||
- | |||
- | xxx | ||
- | |||
- | You can download NetCDF from its [[http:// | ||
- | |||
- | Our [[build: | ||
===== PAPI ===== | ===== PAPI ===== | ||
- | xxx | + | PAPI is a library for instruction counting and profiling, to know where your code is spending time. |
You can download PAPI from its [[http:// | You can download PAPI from its [[http:// | ||
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===== PSML ===== | ===== PSML ===== | ||
- | xxx | + | PSML is a library pseudopotential file format in XML, with a corresponding library. PSML is supported by a number of codes, in particular ABINIT and SIESTA, to have inter-operable DFT calculations with different features. |
You can download PSML from its [[https:// | You can download PSML from its [[https:// | ||
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===== TRIQS ===== | ===== TRIQS ===== | ||
- | xxx | + | TRIQS is a library for the quantum Monte Carlo solution of a quantum correlated impurity problem (within DMFT). |
You can download TRIQS from its [[https:// | You can download TRIQS from its [[https:// | ||
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===== Wannier90 ===== | ===== Wannier90 ===== | ||
- | xxx | + | Wannier90 implements the maximally localized Wannier Function scheme from Marzari and Vanderbilt. It allows interpolation and post-processing of many electronic quantities, and is interfaced with most modern DFT codes. |
You can download Wannier90 from: | You can download Wannier90 from: | ||
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Our [[build: | Our [[build: | ||
- | //Please note that Wannier90 requires [[build:extdeps# | + | //Please note that Wannier90 requires [[build:minreq# |
<WRAP important> | <WRAP important> | ||
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===== YAML ===== | ===== YAML ===== | ||
- | xxx | + | YAML is a human readable yet easy to parse file format, for some input and output files of ABINIT. |
You can download YAML from the [[http:// | You can download YAML from the [[http:// | ||
Our [[build: | Our [[build: | ||
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build/optpkgs.txt · Last modified: 2020/08/10 12:22 by Xavier Gonze