Differences

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--- build:optpkgs [2016/04/20 17:58] – [Wannier90] Yann Pouillon
+++ build:optpkgs [2017/05/25 10:20] – ↷ Links adapted because of a move operation Matthieu Verstraete
@@ Line 5: / Line 5: @@
 ===== AtomPAW =====
-xxx
+AtomPAW is a generation library for PAW atomic data sets (like pseudopotentials). 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://users.wfu.edu/natalie/papers/pwpaw/man.html|Wake Forest University project page]].
@@ Line 11: / Line 11: @@
 Our [[build:install_atompaw|Installing AtomPAW]] page will give you useful instructions to install AtomPAW properly and make it work with Abinit.
-//Please note that AtomPAW depends on [[build:extdeps#linear_algebra|linear algebra]] and [[build:extdeps#libxc|LibXC]], which must be installed before.//
+//Please note that AtomPAW depends on [[build:minreq#linear_algebra|linear algebra]] and [[build:minreq#libxc|LibXC]], which must be installed before.//
 <WRAP tip>**Useful tip** \\ AtomPAW is not necessary to build Abinit but will let you execute more test cases from the test suite and create your own PAW datasets.</WRAP>
@@ Line 17: / Line 17: @@
 ===== 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://www.bigdft.org/|Home page]].
@@ Line 23: / Line 23: @@
 Our [[build:install_bigdft|Installing BigDFT]] page will give you useful instructions to install BigDFT properly and make it work with Abinit.
-//Please note that BigDFT requires [[build:extdeps#linear_algebra|linear algebra]] and also depends on [[build:extdeps#etsf_io|ETSF_IO]] and [[build:extdeps#libxc|LibXC]], which must be installed before.//
+//Please note that BigDFT requires [[build:minreq#linear_algebra|linear algebra]] and also depends on [[build:minreq#etsf_io|ETSF_IO]] and [[build:minreq#libxc|LibXC]], which must be installed before.//
 ===== ETSF_IO =====
@@ Line 35: / Line 35: @@
 Our [[build:install_etsf_io|Installing ETSF_IO]] page will give you useful instructions to install ETSF_IO properly and make it work with Abinit.
-//Please note that ETSF_IO depends on [[build:extdeps#netcdf|NetCDF]], which must be installed before.//
+//Please note that ETSF_IO depends on [[build:minreq#netcdf|NetCDF]], which must be installed before.//
 ===== GSL =====
-xxx
+GSL is the GNU Scientific Library, and implements many mathematical algorithms, optimization, minimization etc... Some of these features can be used by ABINIT if GSL is linked at make time.
 You can download the GSL from the [[http://www.gnu.org/software/gsl/|GNU website]] or your [[http://ftpmirror.gnu.org/gsl/|nearest mirror]].
@@ Line 47: / Line 47: @@
 ===== 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://users.ics.forth.gr/~lourakis/levmar/|FORTH-ICS page]].
 Our [[build:install_levmar|Installing Levmar]] page will give you useful instructions to install Levmar properly and make it work with Abinit.
-===== Libpspio =====
-xxx
-You can download Libpspio from its [[https://launchpad.net/libpspio|Launchpad project page]] and soon from its [[http://esl.cecam.org/mediawiki/index.php/Libpspio|ESL wiki page]].
-Our [[build:install_libpspio|Installing Libpspio]] page will give you useful instructions to install Libpspio properly and make it work with Abinit.
 ===== LibXC =====
-xxx
+LibXC is a library implementing almost all known exchange correlation functionals. It is almost a strict requirement for abinit usage - you gain access to many xc approximations, metaGGAs and so on: you want this.
 You can download LibXC from its [[http://www.tddft.org/programs/octopus/wiki/index.php/Libxc|Octopus wiki page]].
@@ Line 71: / Line 63: @@
 ===== NetCDF =====
-xxx
+NetCDF is a binary portable file format used for many outputs of abinit. It is strongly recommended to use it for portability, flexibility, and inter-operability with other codes and post-processing tools, e.g. [[https://github.com/abinit/abipy|abipy]]. NetCDF4/HDF5 will soon be a requirement (2017?) and NetCDF 3 deprecated.
 You can download NetCDF from its [[http://www.unidata.ucar.edu/software/netcdf/|Unidata page]].
@@ Line 79: / Line 71: @@
 ===== 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://icl.cs.utk.edu/papi/|University of Tennessee page]].
@@ Line 87: / Line 79: @@
 ===== 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://launchpad.net/libpsml|Launchpad project page]].
@@ Line 95: / Line 87: @@
 ===== 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://triqs.ipht.cnrs.fr/|CNRS page]].
@@ Line 103: / Line 95: @@
 ===== 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:
@@ Line 111: / Line 103: @@
 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 [[build:extdeps#linear_algebra|linear algebra]], which must be installed before.//
+//Please note that Wannier90 requires [[build:minreq#linear_algebra|linear algebra]], which must be installed before.//
 <WRAP important>**Warning!** \\ The pristine version of Wannier90 has some bugs and must be patched to work with Abinit. If you decide to use it, please download our patches from the [[build:install_wannier90|Installing Wannier90]] page.</WRAP>
@@ Line 117: / Line 109: @@
 ===== 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://pyyaml.org/download/libyaml/|PyYAML repository]].
 Our [[build:install_yaml|Installing YAML]] page will give you useful instructions to install YAML properly and make it work with Abinit.
+===== Libpspio =====
+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://launchpad.net/libpspio|Launchpad project page]] and soon from its [[http://esl.cecam.org/mediawiki/index.php/Libpspio|ESL wiki page]].
+Our [[build:install_libpspio|Installing Libpspio]] page will give you useful instructions to install Libpspio properly and make it work with Abinit.