build:optpkgs
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build:optpkgs [2016/04/12 13:19] – created Yann Pouillon | build:optpkgs [2020/08/10 12:22] (current) – [YAML] Xavier Gonze | ||
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- | ===== Optional packages ====== | + | ====== Optional packages ====== |
- | ===== Optional packages | + | ===== 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. | ||
- | ==== Overview | + | ===== AtomPAW ===== |
- | ==== AtomPAW | + | AtomPAW |
- | + | ||
- | xxx | + | |
You can download AtomPAW from its [[http:// | You can download AtomPAW from its [[http:// | ||
- | Our [[build: | + | //Please note that AtomPAW depends on [[build:minreq# |
- | + | ||
- | //Please note that AtomPAW depends on [[build:extdeps# | + | |
<WRAP tip> | <WRAP tip> | ||
- | ==== 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 is a Fortran library allowing the platform-independent storage and exchange of electronic-structure data. It is of great interest to restart a calculation on a different computer, as well as to perform multi-step calculations involving other software projects. Thanks to ETSF_IO, Abinit can for instance calculate the ground-state properties of a system and provide input data for a GW calculation with [[http:// | ||
- | You can download ETSF_IO from: | + | ===== Levmar ===== |
- | * the [[http:// | + | |
- | * its [[https:// | + | |
- | Our [[build: | + | Levmar is a library implementing the Levenberg-Marquardt optimization algorithm, which ABINIT |
- | + | ||
- | //Please note that ETSF_IO depends on [[build: | + | |
- | + | ||
- | ==== FoX ==== | + | |
- | + | ||
- | xxx | + | |
- | + | ||
- | You can download FoX from its [[http:// | + | |
- | + | ||
- | Our [[build: | + | |
- | + | ||
- | ==== GSL ==== | + | |
- | + | ||
- | xxx | + | |
- | + | ||
- | You can download the GSL from the [[http:// | + | |
- | + | ||
- | Our [[build: | + | |
- | + | ||
- | ==== Levmar ==== | + | |
- | + | ||
- | xxx | + | |
You can download Levmar from its [[http:// | You can download Levmar from its [[http:// | ||
- | Our [[build: | + | ===== Libpspio ===== |
- | ==== Libpspio | + | Libpspio |
- | + | ||
- | xxx | + | |
You can download Libpspio from its [[https:// | You can download Libpspio from its [[https:// | ||
- | Our [[build: | + | ===== PAPI ===== |
- | ==== LibXC ==== | + | PAPI is a library for instruction counting |
- | + | ||
- | xxx | + | |
- | + | ||
- | You can download LibXC from its [[http:// | + | |
- | + | ||
- | Our [[build: | + | |
- | + | ||
- | ==== NetCDF ==== | + | |
- | + | ||
- | xxx | + | |
- | + | ||
- | You can download NetCDF from its [[http:// | + | |
- | + | ||
- | Our [[build: | + | |
- | + | ||
- | ==== PAPI ==== | + | |
- | + | ||
- | xxx | + | |
You can download PAPI from its [[http:// | You can download PAPI from its [[http:// | ||
- | Our [[build: | + | ===== PSML ===== |
- | ==== PSML ==== | + | 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. |
- | + | ||
- | xxx | + | |
You can download PSML from its [[https:// | You can download PSML from its [[https:// | ||
- | Our [[build: | + | [TO BE SUPPRESSED, see Fallbacks]. |
- | ==== 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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Our [[build: | Our [[build: | ||
- | ==== Wannier90 ==== | + | ===== Wannier90 ===== |
+ | |||
+ | 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. | ||
- | xxx | + | You can download Wannier90 from: |
+ | * its [[http:// | ||
+ | * the [[https:// | ||
- | You can download Wannier90 from its [[http:// | + | [TO BE SUPPRESSED, see Fallbacks]. Our [[build:install_wannier90|Installing Wannier90]] page will give you useful instructions to install Wannier90 properly and make it work with Abinit. |
- | Our [[build:install_wannier90|Installing Wannier90]] page will give you useful instructions to install Wannier90 properly and make it work with Abinit. | + | //Please note that Wannier90 requires |
- | //Please note that Wannier90 | + | <WRAP important> |
- | ==== 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:// | + | Very often, it is available with your OS. However, if not, you can download YAML from the [[http:// |
- | Our [[build: |
build/optpkgs.1460459974.txt.gz · Last modified: 2016/04/12 13:19 by Yann Pouillon