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Commit 4a2eb4aa authored by Kurt Lust's avatar Kurt Lust
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Corrected links and spelling errors.

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gpaw/README.md
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......@@ -100,7 +100,7 @@ these versions of GPAW.
Installing and running GPAW has changed a lot in the since the previous
versions of the UEABS. GPAW version numbering changed in 2019. Version 1.5.3 is the
last version with the old numbering. In 2019 the development team switched
to a version numbering scheme based on year, month and patchlevel, e.g.,
to a version numbering scheme based on year, month and patch level, e.g.,
19.8.1 for the second version released in August 2019.
Another change is in the Python packages used to install GPAW. Versions up to
......@@ -169,9 +169,9 @@ In addition, the GPU version needs:
Installing GPAW also requires a number of standard build tools on the system, including
* [GNU autoconf](https://www.gnu.org/software/autoconf/) is needed to generate the
configure script for libxc
configure script for LibXC
* [GNU Libtool](https://www.gnu.org/software/libtool/) is needed. If not found,
the configure process of libxc produces very misleading
the configure process of LibXC produces very misleading
error messages that do not immediately point to libtool missing.
* [GNU make](https://www.gnu.org/software/make/)
......@@ -297,8 +297,8 @@ on one hand and version 21.1.0 on the other hand.
The expected values are:
* Number of iterations: Between 30 and 35
* Dipole (3rd component):between -0.493 and -0.491
* Fermi level:between -2.67 and -2.66
* Dipole (3rd component): Between -0.493 and -0.491
* Fermi level: Between -2.67 and -2.66
* Extrapolated energy: Between -3784 and -3783
Note: Though not used for the benchmarking in the final report, some testing was done
......@@ -307,7 +307,7 @@ by new internal implementations that cause changes in some results. For 21.1.0,
expected values are:
* Number of iterations: Between 30 and 35
* Dipole (3rd component): between -0.462 and -0.461
* Fermi level: between -2.59 and -2.58
* Dipole (3rd component): Between -0.462 and -0.461
* Fermi level: Between -2.59 and -2.58
* Extrapolated energy: Between -3784 and -3783
gpaw/build/build-CPU.md
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# Detailed GPAW installation instructions on non-acclerated systems
# Detailed GPAW installation instructions on non-accelerated systems
These instructions are in addition to the brief instructions in [README.md](../README.md).
......@@ -13,7 +13,7 @@ GPAW needs (for the UEABS benchmarks)
* [Python](https://www.python.org/): GPAW 20.1.0 requires Python 3.5-3.8, and
GPAW 20.10.0 and 21.1.0 require Python 3.6-3.9.
* [MPI library](https://www.mpi-forum.org/)
* [LibXC](https://www.tddft.org/programs/libxc/). GPAW 20.1.0,
* [LibXC](https://www.tddft.org/programs/LibXC/). GPAW 20.1.0,
20.10.0 and 21.1.0 all need LibXC 3.x or 4.x.
* (Optimized) [BLAS](http://www.netlib.org/blas/) and
[LAPACK](http://www.netlib.org/lapack/) libraries.
......@@ -22,7 +22,7 @@ GPAW needs (for the UEABS benchmarks)
will give very poor performance. Most optimized LAPACK libraries actually only
optimize a few critical routines while the remaining routines are compiled from
the reference version. Most processor vendors for HPC machines and system vendors
offer optmized versions of these libraries.
offer optimized versions of these libraries.
* [ScaLAPACK](http://www.netlib.org/scalapack/) and the underlying communication
layer [BLACS](http://www.netlib.org/blacs/).
* [FFTW](http://www.fftw.org/) or compatible FFT library.
......@@ -60,7 +60,7 @@ GPAW needs
* [ASE, Atomic Simulation Environment](https://wiki.fysik.dtu.dk/ase/), a Python package
from the same group that develops GPAW. The required versions is 3.18.0 or later for
GPAW 20.1.0, 20.10.0 and 21.1.0.
ASE has a couple of dependendencies
ASE has a couple of dependencies
that are not needed for running the UEABS benchmarks. However, several Python
package install methods will trigger the installation of those packages, and
with them may require a chain of system libraries.
......@@ -69,7 +69,7 @@ GPAW needs
This package is optional and not really needed to run the benchmarks.
Matplotlib pulls in a lot of other dependencies. When installing ASE with pip,
it will try to pull in matplotlib and its dependencies
* [pillow](https://pypi.org/project/Pillow/) needs several exgternal
* [pillow](https://pypi.org/project/Pillow/) needs several external
libraries. During the development of the benchmarks, we needed at least
zlib, libjpeg-turbo (or compatible libjpeg library) and freetype. Even
though the pillow documentation claimed that libjpeg was optional,
......@@ -90,7 +90,7 @@ GPAW needs
code
* [itsdangerous](https://pypi.org/project/itsdangerous/)
* [Werkzeug](https://pypi.org/project/Werkzeug/)
* [click]()
* [click](https://pypi.org/project/click/)
## Tested configurations
......@@ -145,28 +145,28 @@ Also, the instructions below will need to be adapted to the specific
libraries that are being used.
Other prerequisites:
* libxc
* LibXC
* Python interpreter
* Python package NumPy
* Python package SciPy
* Python package ase
### Installing libxc
### Installing LibXC
* Installing libxc requires GNU automake and GNU buildtool besides GNU make and a
* Installing LibXC requires GNU automake and GNU buildtool besides GNU make and a
C compiler. The build process is the usual GNU configure - make - make install
cycle, but the `configure` script still needs to be generated with autoreconf.
* Download libxc:
* The latest version of libxc can be downloaded from
[the libxc download page](https://www.tddft.org/programs/libxc/download/).
* Download LibXC:
* The latest version of LibXC can be downloaded from
[the LibXC download page](https://www.tddft.org/programs/libxc/download/).
However, that version may not be officially supported by GPAW.
* It is also possible to download all recent versions of libxc from
[the libxc GitLab](https://gitlab.com/libxc/libxc)
* It is also possible to download all recent versions of LibXC from
[the LibXC GitLab](https://gitlab.com/libxc/libxc)
* Select the tag corresponding to the version you want to download in the
branch/tag selection box.
* Then use the download button and select the desired file type.
* Dowload URLs look like `https://gitlab.com/libxc/libxc/-/archive/4.3.4/libxc-4.3.4.tar.bz2`.
* Download URLs look like `https://gitlab.com/libxc/libxc/-/archive/4.3.4/libxc-4.3.4.tar.bz2`.
* Untar the file in the build directory.
......@@ -228,8 +228,8 @@ of NumPy, SciPy and GPAW itself proves much more important.
use the NumPy FFT routines.
* GPAW also needs a number of so-called "Atomic PAW Setup" files. The latest files
can be found on the [GPAW website, Atomic PAW Setups page](https://wiki.fysik.dtu.dk/gpaw/setups/setups.html).
For the testing we used []`gpaw-setups-0.9.20000.tar.gz`](https://wiki.fysik.dtu.dk/gpaw-files/gpaw-setups-0.9.20000.tar.gz)
for all versions of GPAW. The easiest way to install these files is to simpy untar
For the testing we used [`gpaw-setups-0.9.20000.tar.gz`](https://wiki.fysik.dtu.dk/gpaw-files/gpaw-setups-0.9.20000.tar.gz)
for all versions of GPAW. The easiest way to install these files is to simply untar
the file and set the environment variable GPAW_SETUP_PATH to point to that directory.
In the examples provided we use the `share/gpaw-setups` subdirectory of the install
directory for this purpose.
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