Updated documentation and regenerated documentation (PDF).

e-kwsm · Oct 29, 2021 · 03822c8 · 03822c8
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diff --git a/config/cp2k/README.md b/config/cp2k/README.md
@@ -22,17 +22,17 @@ There are no configuration wrapper scripts provided for CP2K since a configure-s
 Although there are no configuration wrapper scripts for CP2K, below command delivers, e.g., an [info-script](#performance) and a script for [planning](#plan-script) CP2K execution:
 
 ```bash
-wget --no-check-certificate https://github.com/hfp/xconfigure/raw/master/configure-get.sh
+wget --content-disposition --no-check-certificate https://github.com/hfp/xconfigure/raw/master/configure-get.sh
 chmod +x configure-get.sh
 ./configure-get.sh cp2k
 ```
 
 <a name="info-script"></a>Of course, the scripts can be also download manually:
 
 ```bash
-wget --no-check-certificate https://github.com/hfp/xconfigure/raw/master/config/cp2k/info.sh
+wget --content-disposition --no-check-certificate https://github.com/hfp/xconfigure/raw/master/config/cp2k/info.sh
 chmod +x info.sh
-wget --no-check-certificate https://github.com/hfp/xconfigure/raw/master/config/cp2k/plan.sh
+wget --content-disposition --no-check-certificate https://github.com/hfp/xconfigure/raw/master/config/cp2k/plan.sh
 chmod +x plan.sh
 ```
 
@@ -82,12 +82,12 @@ $ mpif90 --version
 
 ```bash
 cd $HOME
-echo "wget --no-check-certificate https://elpa.mpcdf.mpg.de/software/tarball-archive/Releases/2020.11.001/elpa-2020.11.001.tar.gz"
-wget --no-check-certificate https://www.cp2k.org/static/downloads/elpa-2020.11.001.tar.gz
+echo "wget --content-disposition --no-check-certificate https://elpa.mpcdf.mpg.de/software/tarball-archive/Releases/2020.11.001/elpa-2020.11.001.tar.gz"
+wget --content-disposition --no-check-certificate https://www.cp2k.org/static/downloads/elpa-2020.11.001.tar.gz
 tar xvf elpa-2020.11.001.tar.gz
 
 cd elpa-2020.11.001
-wget --no-check-certificate https://github.com/hfp/xconfigure/raw/master/configure-get.sh
+wget --content-disposition --no-check-certificate https://github.com/hfp/xconfigure/raw/master/configure-get.sh
 chmod +x configure-get.sh
 ./configure-get.sh elpa
 ```
@@ -127,7 +127,7 @@ tar xvf libint-v2.6.0-cp2k-lmax-6.tgz
 
 ```bash
 cd libint-v2.6.0-cp2k-lmax-6
-wget --no-check-certificate https://github.com/hfp/xconfigure/raw/master/configure-get.sh
+wget --content-disposition --no-check-certificate https://github.com/hfp/xconfigure/raw/master/configure-get.sh
 chmod +x configure-get.sh
 ./configure-get.sh libint
 ```
@@ -158,11 +158,11 @@ make distclean
 
 ```bash
 cd $HOME
-wget --content-disposition https://gitlab.com/libxc/libxc/-/archive/4.3.4/libxc-4.3.4.tar.bz2
+wget --content-disposition --no-check-certificate https://gitlab.com/libxc/libxc/-/archive/4.3.4/libxc-4.3.4.tar.bz2
 tar xvf libxc-4.3.4.tar.bz2
 
 cd libxc-4.3.4
-wget --no-check-certificate https://github.com/hfp/xconfigure/raw/master/configure-get.sh
+wget --content-disposition --no-check-certificate https://github.com/hfp/xconfigure/raw/master/configure-get.sh
 chmod +x configure-get.sh
 ./configure-get.sh libxc
 ```
@@ -193,11 +193,11 @@ make distclean
 
 ```bash
 cd $HOME
-wget --no-check-certificate https://github.com/plumed/plumed2/archive/v2.6.1.tar.gz
+wget --content-disposition --no-check-certificate https://github.com/plumed/plumed2/archive/v2.6.1.tar.gz
 tar xvf v2.6.1.tar.gz
 
 cd plumed2-2.6.1
-wget --no-check-certificate https://github.com/hfp/xconfigure/raw/master/configure-get.sh
+wget --content-disposition --no-check-certificate https://github.com/hfp/xconfigure/raw/master/configure-get.sh
 chmod +x configure-get.sh
 ./configure-get.sh plumed
 ```
@@ -226,7 +226,7 @@ make distclean
 
 ```bash
 cd $HOME
-wget --no-check-certificate https://github.com/hfp/libxsmm/archive/1.16.1.tar.gz
+wget --content-disposition --no-check-certificate https://github.com/hfp/libxsmm/archive/1.16.1.tar.gz
 tar xvf 1.16.1.tar.gz
 ```
 
@@ -242,7 +242,7 @@ tar xvf cp2k-7.1.tar.bz2
 
 ```bash
 cd cp2k-7.1
-wget --no-check-certificate https://github.com/hfp/xconfigure/raw/master/configure-get.sh
+wget --content-disposition --no-check-certificate https://github.com/hfp/xconfigure/raw/master/configure-get.sh
 chmod +x configure-get.sh
 ./configure-get.sh cp2k
 ```
@@ -340,7 +340,7 @@ wget https://elpa.mpcdf.mpg.de/software/tarball-archive/Releases/2017.11.001/elp
 tar xvf elpa-2017.11.001.tar.gz
 
 cd elpa-2017.11.001
-wget --no-check-certificate https://github.com/hfp/xconfigure/raw/master/configure-get.sh
+wget --content-disposition --no-check-certificate https://github.com/hfp/xconfigure/raw/master/configure-get.sh
 chmod +x configure-get.sh
 ./configure-get.sh elpa
 
@@ -354,11 +354,11 @@ The second step builds LIBINT (1.1.6 recommended, newer version cannot be used).
 
 ```bash
 cd $HOME
-wget --no-check-certificate https://github.com/evaleev/libint/archive/release-1-1-6.tar.gz
+wget --content-disposition --no-check-certificate https://github.com/evaleev/libint/archive/release-1-1-6.tar.gz
 tar xvf release-1-1-6.tar.gz
 
 cd libint-release-1-1-6
-wget --no-check-certificate https://github.com/hfp/xconfigure/raw/master/configure-get.sh
+wget --content-disposition --no-check-certificate https://github.com/hfp/xconfigure/raw/master/configure-get.sh
 chmod +x configure-get.sh
 ./configure-get.sh libint
 
@@ -372,11 +372,11 @@ The third step builds LIBXC.
 
 ```bash
 cd $HOME
-wget --content-disposition https://gitlab.com/libxc/libxc/-/archive/4.3.4/libxc-4.3.4.tar.bz2
+wget --content-disposition --no-check-certificate https://gitlab.com/libxc/libxc/-/archive/4.3.4/libxc-4.3.4.tar.bz2
 tar xvf libxc-4.3.4.tar.bz2
 
 cd libxc-4.3.4
-wget --no-check-certificate https://github.com/hfp/xconfigure/raw/master/configure-get.sh
+wget --content-disposition --no-check-certificate https://github.com/hfp/xconfigure/raw/master/configure-get.sh
 chmod +x configure-get.sh
 ./configure-get.sh libxc
 
@@ -390,11 +390,11 @@ The fourth step builds [Plumed2](https://github.com/plumed/plumed2/releases/late
 
 ```bash
 cd $HOME
-wget --no-check-certificate https://github.com/plumed/plumed2/archive/v2.6.1.tar.gz
+wget --content-disposition --no-check-certificate https://github.com/plumed/plumed2/archive/v2.6.1.tar.gz
 tar xvf v2.6.1.tar.gz
 
 cd plumed2-2.6.1
-wget --no-check-certificate https://github.com/hfp/xconfigure/raw/master/configure-get.sh
+wget --content-disposition --no-check-certificate https://github.com/hfp/xconfigure/raw/master/configure-get.sh
 chmod +x configure-get.sh
 ./configure-get.sh plumed
 ./configure-plumed-skx.sh
@@ -412,7 +412,7 @@ The fifth step makes LIBXSMM [available](https://github.com/hfp/libxsmm/releases
 
 ```bash
 cd $HOME
-wget --no-check-certificate https://github.com/hfp/libxsmm/archive/1.16.1.tar.gz
+wget --content-disposition --no-check-certificate https://github.com/hfp/libxsmm/archive/1.16.1.tar.gz
 tar xvf 1.16.1.tar.gz
 ```
 
@@ -424,13 +424,13 @@ wget https://github.com/cp2k/cp2k/archive/v6.1.0.tar.gz
 tar xvf v6.1.0.tar.gz
 
 cd cp2k-6.1.0
-wget --no-check-certificate https://github.com/hfp/xconfigure/raw/master/configure-get.sh
+wget --content-disposition --no-check-certificate https://github.com/hfp/xconfigure/raw/master/configure-get.sh
 chmod +x configure-get.sh
 ./configure-get.sh cp2k
 
-wget --no-check-certificate https://github.com/hfp/xconfigure/raw/master/config/cp2k/mpi-wrapper.diff
+wget --content-disposition --no-check-certificate https://github.com/hfp/xconfigure/raw/master/config/cp2k/mpi-wrapper.diff
 patch -p0 src/mpiwrap/message_passing.F mpi-wrapper.diff
-wget --no-check-certificate https://github.com/hfp/xconfigure/raw/master/config/cp2k/intel-mkl.diff
+wget --content-disposition --no-check-certificate https://github.com/hfp/xconfigure/raw/master/config/cp2k/intel-mkl.diff
 patch -p0 src/pw/fft/fftw3_lib.F intel-mkl.diff
 ```
 

diff --git a/config/elpa/README.md b/config/elpa/README.md
@@ -9,12 +9,12 @@
 **Note**: Please use [ELPA&#160;2017.11.001](#elpa-2017) for CP2K&#160;6.1.
 
 ```bash
-echo "wget --no-check-certificate https://www.cp2k.org/static/downloads/elpa-2021.05.001.tar.gz"
-wget --no-check-certificate https://elpa.mpcdf.mpg.de/software/tarball-archive/Releases/2021.05.002/elpa-2021.05.002.tar.gz
+echo "wget --content-disposition --no-check-certificate https://www.cp2k.org/static/downloads/elpa-2021.05.001.tar.gz"
+wget --content-disposition --no-check-certificate https://elpa.mpcdf.mpg.de/software/tarball-archive/Releases/2021.05.002/elpa-2021.05.002.tar.gz
 tar xvf elpa-2021.05.002.tar.gz
 cd elpa-2021.05.002
 
-wget --no-check-certificate https://github.com/hfp/xconfigure/raw/master/configure-get.sh
+wget --content-disposition --no-check-certificate https://github.com/hfp/xconfigure/raw/master/configure-get.sh
 chmod +x configure-get.sh
 ./configure-get.sh elpa
 ```
@@ -60,12 +60,12 @@ As shown above, an arbitrary "tagname" can be given (without editing the script)
 **Note**: Please use [ELPA&#160;2017.11.001](#elpa-2017) for CP2K&#160;6.1.
 
 ```bash
-echo "wget --no-check-certificate https://elpa.mpcdf.mpg.de/software/tarball-archive/Releases/2020.11.001/elpa-2020.11.001.tar.gz"
-wget --no-check-certificate https://www.cp2k.org/static/downloads/elpa-2020.11.001.tar.gz
+echo "wget --content-disposition --no-check-certificate https://elpa.mpcdf.mpg.de/software/tarball-archive/Releases/2020.11.001/elpa-2020.11.001.tar.gz"
+wget --content-disposition --no-check-certificate https://www.cp2k.org/static/downloads/elpa-2020.11.001.tar.gz
 tar xvf elpa-2020.11.001.tar.gz
 cd elpa-2020.11.001
 
-wget --no-check-certificate https://github.com/hfp/xconfigure/raw/master/configure-get.sh
+wget --content-disposition --no-check-certificate https://github.com/hfp/xconfigure/raw/master/configure-get.sh
 chmod +x configure-get.sh
 ./configure-get.sh elpa
 ```
@@ -103,11 +103,11 @@ Even if ELPA was just unpacked (and never built before), `make clean` is recomme
 **Note**: Please use [ELPA&#160;2017.11.001](#elpa-2017) for CP2K&#160;6.1.
 
 ```bash
-wget --no-check-certificate https://elpa.mpcdf.mpg.de/software/tarball-archive/Releases/2019.11.001/elpa-2019.11.001.tar.gz
+wget --content-disposition --no-check-certificate https://elpa.mpcdf.mpg.de/software/tarball-archive/Releases/2019.11.001/elpa-2019.11.001.tar.gz
 tar xvf elpa-2019.11.001.tar.gz
 cd elpa-2019.11.001
 
-wget --no-check-certificate https://github.com/hfp/xconfigure/raw/master/configure-get.sh
+wget --content-disposition --no-check-certificate https://github.com/hfp/xconfigure/raw/master/configure-get.sh
 chmod +x configure-get.sh
 ./configure-get.sh elpa
 ```
@@ -149,11 +149,11 @@ Please use [ELPA&#160;2017.11.001](#elpa-2017) for CP2K&#160;6.1. For CP2K&#160;
 **Note**: In Quantum Espresso, the __ELPA_2018 interface must be used for ELPA 2017.11 (`-D__ELPA_2018`). The __ELPA_2017 preprocessor definition triggers the ELPA1 legacy interface (get_elpa_row_col_comms, etc.), which was removed in ELPA&#160;2017.11. This is already considered when using XCONFIGURE's wrapper scripts.
 
 ```bash
-wget --no-check-certificate https://elpa.mpcdf.mpg.de/software/tarball-archive/Releases/2017.11.001/elpa-2017.11.001.tar.gz
+wget --content-disposition --no-check-certificate https://elpa.mpcdf.mpg.de/software/tarball-archive/Releases/2017.11.001/elpa-2017.11.001.tar.gz
 tar xvf elpa-2017.11.001.tar.gz
 cd elpa-2017.11.001
 
-wget --no-check-certificate https://github.com/hfp/xconfigure/raw/master/configure-get.sh
+wget --content-disposition --no-check-certificate https://github.com/hfp/xconfigure/raw/master/configure-get.sh
 chmod +x configure-get.sh
 ./configure-get.sh elpa
 ```

diff --git a/config/hdf5/README.md b/config/hdf5/README.md
@@ -3,11 +3,11 @@
 To [download](https://support.hdfgroup.org/ftp/HDF5/releases/), configure, build, and install HDF5, one may proceed as shown below.
 
 ```bash
-wget --no-check-certificate https://support.hdfgroup.org/ftp/HDF5/releases/hdf5-1.12/hdf5-1.12.1/src/hdf5-1.12.1.tar.bz2
+wget --content-disposition --no-check-certificate https://support.hdfgroup.org/ftp/HDF5/releases/hdf5-1.12/hdf5-1.12.1/src/hdf5-1.12.1.tar.bz2
 tar xvf hdf5-1.12.1.tar.bz2
 cd hdf5-1.12.1
 
-wget --no-check-certificate https://github.com/hfp/xconfigure/raw/master/configure-get.sh
+wget --content-disposition --no-check-certificate https://github.com/hfp/xconfigure/raw/master/configure-get.sh
 chmod +x configure-get.sh
 ./configure-get.sh hdf5
 ```

diff --git a/config/libint/README.md b/config/libint/README.md
@@ -41,7 +41,7 @@ To unpack the archive and to download the configure wrapper (lmax6-version is as
 tar xvf libint-v2.6.0-cp2k-lmax-6.tgz
 cd libint-v2.6.0-cp2k-lmax-6
 
-wget --no-check-certificate https://github.com/hfp/xconfigure/raw/master/configure-get.sh
+wget --content-disposition --no-check-certificate https://github.com/hfp/xconfigure/raw/master/configure-get.sh
 chmod +x configure-get.sh
 ./configure-get.sh libint
 ```
@@ -67,11 +67,11 @@ As shown above, an arbitrary "tagname" can be given (without editing the script)
 [Download](https://github.com/evaleev/libint/archive/release-1-1-6.tar.gz) and unpack LIBINT and make the configure wrapper scripts available in LIBINT's root folder. Please note that the "automake" package is a prerequisite.
 
 ```bash
-wget --no-check-certificate https://github.com/evaleev/libint/archive/release-1-1-6.tar.gz
+wget --content-disposition --no-check-certificate https://github.com/evaleev/libint/archive/release-1-1-6.tar.gz
 tar xvf release-1-1-6.tar.gz
 cd libint-release-1-1-6
 
-wget --no-check-certificate https://github.com/hfp/xconfigure/raw/master/configure-get.sh
+wget --content-disposition --no-check-certificate https://github.com/hfp/xconfigure/raw/master/configure-get.sh
 chmod +x configure-get.sh
 ./configure-get.sh libint
 ```

diff --git a/config/libmed/README.md b/config/libmed/README.md
@@ -3,11 +3,11 @@
 To [download](https://salome-platform.org/downloads/), configure, build, and install libmed, one may proceed as shown below.
 
 ```bash
-wget --no-check-certificate https://files.salome-platform.org/Salome/other/med-4.1.0.tar.gz
+wget --content-disposition --no-check-certificate https://files.salome-platform.org/Salome/other/med-4.1.0.tar.gz
 tar xvf med-4.1.0.tar.gz
 cd med-4.1.0
 
-wget --no-check-certificate https://github.com/hfp/xconfigure/raw/master/configure-get.sh
+wget --content-disposition --no-check-certificate https://github.com/hfp/xconfigure/raw/master/configure-get.sh
 chmod +x configure-get.sh
 ./configure-get.sh libmed
 ```

diff --git a/config/libxc/README.md b/config/libxc/README.md
@@ -3,11 +3,11 @@
 To [download](https://gitlab.com/libxc/libxc/-/releases), configure, build, and install [LIBXC](https://www.tddft.org/programs/libxc/)&#160;2.x, 3.x (CP2K&#160;5.1 and earlier is only compatible with LIBXC&#160;3.0 or earlier), 4.x (CP2K&#160;7.1 and earlier is only compatible with LIBXC&#160;4.x), or 5.x (CP2K&#160;8.1 and later require LIBXC&#160;5.x), one may proceed as shown below. For CP2K, see also [How to compile the CP2K code](https://github.com/cp2k/cp2k/blob/master/INSTALL.md#2k-libxc-optional-wider-choice-of-xc-functionals)). In general, only the latest major release of LIBXC (by the time of the CP2K-release) is supported.
 
 ```bash
-wget --content-disposition https://www.tddft.org/programs/libxc/down.php?file=5.1.7/libxc-5.1.7.tar.gz
+wget --content-disposition --no-check-certificate https://www.tddft.org/programs/libxc/down.php?file=5.1.7/libxc-5.1.7.tar.gz
 tar xvf libxc-5.1.7.tar.gz
 cd libxc-5.1.7
 
-wget --no-check-certificate https://github.com/hfp/xconfigure/raw/master/configure-get.sh
+wget --content-disposition --no-check-certificate https://github.com/hfp/xconfigure/raw/master/configure-get.sh
 chmod +x configure-get.sh
 ./configure-get.sh libxc
 ```

diff --git a/config/metis/README.md b/config/metis/README.md
@@ -3,11 +3,11 @@
 To [download](http://glaros.dtc.umn.edu/gkhome/metis/metis/download), configure, build, and install METIS, one may proceed as shown below.
 
 ```bash
-wget --no-check-certificate http://glaros.dtc.umn.edu/gkhome/fetch/sw/metis/metis-5.1.0.tar.gz
+wget --content-disposition --no-check-certificate http://glaros.dtc.umn.edu/gkhome/fetch/sw/metis/metis-5.1.0.tar.gz
 tar xvf metis-5.1.0.tar.gz
 cd metis-5.1.0
 
-wget --no-check-certificate https://github.com/hfp/xconfigure/raw/master/configure-get.sh
+wget --content-disposition --no-check-certificate https://github.com/hfp/xconfigure/raw/master/configure-get.sh
 chmod +x configure-get.sh
 ./configure-get.sh metis
 ```

diff --git a/config/plumed/README.md b/config/plumed/README.md
@@ -3,11 +3,11 @@
 To [download](https://www.plumed.org/download), configure, build, and install [Plumed](https://github.com/plumed/plumed2/releases/latest)&#160;2.x (CP2K requires Plumed2), one may proceed as shown below. See also [How to compile CP2K with Plumed](https://www.cp2k.org/howto:install_with_plumed).
 
 ```bash
-wget --no-check-certificate https://github.com/plumed/plumed2/archive/v2.7.2.tar.gz
+wget --content-disposition --no-check-certificate https://github.com/plumed/plumed2/archive/v2.7.2.tar.gz
 tar xvf v2.7.2.tar.gz
 cd plumed2-2.7.2
 
-wget --no-check-certificate https://github.com/hfp/xconfigure/raw/master/configure-get.sh
+wget --content-disposition --no-check-certificate https://github.com/hfp/xconfigure/raw/master/configure-get.sh
 chmod +x configure-get.sh
 ./configure-get.sh plumed
 ```

diff --git a/config/qe/README.md b/config/qe/README.md
@@ -11,7 +11,7 @@ wget https://gitlab.com/QEF/q-e/-/archive/qe-6.6/q-e-qe-6.6.tar.bz2
 tar xvf q-e-qe-6.6.tar.bz2
 cd q-e-qe-6.6
 
-wget --no-check-certificate https://github.com/hfp/xconfigure/raw/master/configure-get.sh
+wget --content-disposition --no-check-certificate https://github.com/hfp/xconfigure/raw/master/configure-get.sh
 chmod +x configure-get.sh
 ./configure-get.sh qe
 ```

diff --git a/config/vc/README.md b/config/vc/README.md
@@ -3,11 +3,11 @@
 To [download](https://github.com/VcDevel/Vc/releases/latest), configure, build, and install Vc, one may proceed as shown below.
 
 ```bash
-wget --no-check-certificate https://github.com/VcDevel/Vc/archive/refs/tags/1.4.2.tar.gz
+wget --content-disposition --no-check-certificate https://github.com/VcDevel/Vc/archive/refs/tags/1.4.2.tar.gz
 tar xvf Vc-1.4.2.tar.gz
 cd Vc-1.4.2
 
-wget --no-check-certificate https://github.com/hfp/xconfigure/raw/master/configure-get.sh
+wget --content-disposition --no-check-certificate https://github.com/hfp/xconfigure/raw/master/configure-get.sh
 chmod +x configure-get.sh
 ./configure-get.sh vc
 ```

diff --git a/xconfigure.pdf b/xconfigure.pdf