qmcpack

History

Paul Kent 2109b96ca1 pw2qmcpack for Quantum Espresso v5.3.0 Tested only for successful HDF5 usage and single node, bccH ae pw conversion. Larger test required before production use. In addition to the usual interface changes, this QE release included significant updates to the autoconf based configuration. I added macros for HDF5 detection and setup in the same style. install/configure is now properly regenerated by autoconf from configure.ac with our changes. Previously we edited the generated files. Generating this patch was not time efficient. Update process is fragile. git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6684 e5b18d87-469d-4833-9cc0-8cdfa06e9491		2016-01-14 20:31:53 +00:00
..
README	pw2qmcpack for Quantum Espresso v5.3.0	2016-01-14 20:31:53 +00:00
add_pw2qmcpack_to_espresso-5.1.diff	Bug fix for espresso 5.1 due to openfil_pp.f90 redefinition of nwordwfc_new=0.5*nwordwfc_old	2014-11-25 02:02:03 +00:00
add_pw2qmcpack_to_espresso-5.2.0.diff	pw2qmcpack for QE 5.2.0	2015-06-24 23:10:18 +00:00
add_pw2qmcpack_to_espresso-5.2.1.diff	Autodownload and patch script for QE 5.2.1 and pw2qmcpack. Minor update due to changed calls to ESM code in read_file_lite (unused but needed to link).	2015-10-12 21:16:10 +00:00
add_pw2qmcpack_to_espresso-5.3.0.diff	pw2qmcpack for Quantum Espresso v5.3.0	2016-01-14 20:31:53 +00:00
download_and_patch_qe5.1.sh	Added William's QE5.1 patch and script to automate download and patching	2014-10-01 21:34:05 +00:00
download_and_patch_qe5.2.0.sh	fix: Had not updated name of patch file	2015-06-24 23:15:08 +00:00
download_and_patch_qe5.2.1.sh	Autodownload and patch script for QE 5.2.1 and pw2qmcpack. Minor update due to changed calls to ESM code in read_file_lite (unused but needed to link).	2015-10-12 21:16:10 +00:00
download_and_patch_qe5.3.0.sh	pw2qmcpack for Quantum Espresso v5.3.0	2016-01-14 20:31:53 +00:00

README

The files in this directory support making a modified version of
quantum espresso that includes the pw2qmcpack converter.

The download_and_patch_qe5.3.0.sh script will automatically download
and patch quantum espresso. Similarly named scripts are provided for
earlier versions. After patching you can move the espresso directory
anywhere convenient. There is no need to keep it within the QMCPACK
source tree. However, if you are using NEXUS you should update your
PATH so that the correct executables are found.

If you have already downloaded quantum espresso you can, e.g.,

patch -p1 -i ../add_pw2qmcpack_to_espresso-5.2.1.diff

from within the top level quantum espresso directory.


Notes for maintainers:

1. Update the new version of QE. Hopefully the old patch
works. Typically there are small makefile updates and minor updates to
Module interfaces in read_file_lite. If install/configure.ac is
updated, be sure to run autoconf to generate a new
install/configure.

2. Create a new patch.

diff -urN espresso-5.2.1_original espresso-5.2.1_updated >add_pw2qmcpack_to_espresso-5.2.1.diff

3. Update the download_and_patch script. Change the version number and
directory location on QE Forge. The latter varies with no clear logic.

4. Check that QE patches and builds correctly using the download script.

5. Add the new patch and download script to SVN and commit.