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whitespace fixes

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This commit is contained in:
Axel Kohlmeyer
2021-04-12 23:32:26 -04:00
parent 014875fb1e
commit d8c68dec6f
4 changed files with 16 additions and 16 deletions
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8
doc/src/Build_extras.rst
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@ -1253,8 +1253,8 @@ be built for the most part with all major versions of the C++ language.
USER-PACE package
-----------------------------
This package requires a library that can be downloaded and built
in lib/pace or somewhere else, which must be done before building
This package requires a library that can be downloaded and built
in lib/pace or somewhere else, which must be done before building
LAMMPS with this package. The code for the library can be found
at: `https://github.com/ICAMS/lammps-user-pace/ <https://github.com/ICAMS/lammps-user-pace/>`_
@ -1276,8 +1276,8 @@ at: `https://github.com/ICAMS/lammps-user-pace/ <https://github.com/ICAMS/lammps
.. tab:: Traditional make
You can download and build the USER-PACE library
in one step from the ``lammps/src`` dir, using these commands,
which invoke the ``lib/pace/Install.py`` script.
in one step from the ``lammps/src`` dir, using these commands,
which invoke the ``lib/pace/Install.py`` script.
.. code-block:: bash

2
src/COMPRESS/gz_file_writer.cpp
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@ -67,7 +67,7 @@ size_t GzFileWriter::write(const void * buffer, size_t length)
void GzFileWriter::flush()
{
if (!isopen()) return;
gzflush(gzFp, Z_SYNC_FLUSH);
}

2
src/MC/fix_charge_regulation.cpp
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@ -147,7 +147,7 @@ int FixChargeRegulation::setmask() {
void FixChargeRegulation::init() {
triclinic = domain->triclinic;
triclinic = domain->triclinic;
int ipe = modify->find_compute("thermo_pe");
c_pe = modify->compute[ipe];

20
src/USER-PACE/README
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@ -1,23 +1,23 @@
The USER-PACE package provides the pace pair style,
an efficient implementation of the Atomic Cluster Expansion
The USER-PACE package provides the pace pair style,
an efficient implementation of the Atomic Cluster Expansion
potential (ACE).
ACE is a methodology for deriving a highly accurate classical
potential fit to a large archive of quantum mechanical (DFT) data.
ACE is a methodology for deriving a highly accurate classical
potential fit to a large archive of quantum mechanical (DFT) data.
This package was written by Yury Lysogorskiy and others
at ICAMS, the Interdisciplinary Centre for Advanced Materials Simulation,
at ICAMS, the Interdisciplinary Centre for Advanced Materials Simulation,
Ruhr University Bochum, Germany (http://www.icams.de).
This package requires a library that can be downloaded and built
in lib/pace or somewhere else, which must be done before building
LAMMPS with this package. Details of the download, build, and
install process for this package using traditional make (not CMake)
This package requires a library that can be downloaded and built
in lib/pace or somewhere else, which must be done before building
LAMMPS with this package. Details of the download, build, and
install process for this package using traditional make (not CMake)
are given in the lib/pace/README file, and scripts are
provided to help automate the process. Also see the LAMMPS manual for
general information on building LAMMPS with external libraries
using either traditional make or CMake.
More information about the USER-PACE implementation of ACE
More information about the USER-PACE implementation of ACE
is available here:
https://github.com/ICAMS/lammps-user-pace