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authordownloadico <download@carc.unm.edu>2020-07-16 14:57:42 -0600
committerGitHub <noreply@github.com>2020-07-16 15:57:42 -0500
commit3f24188d19cf94dfa705e0899828a6e9b4501fb9 (patch)
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Abinit+wannier90 fix (#17417)
* wannier90: add versions 3.0.0 and 3.1.0 and 'shared variant' Added versions 3.0.0 and 3.1.0 Added shared variant Added url_for_version function as versions less than 3 are from the wannier.org site and versions 3 and up are from github.com Added the MPI libraries to the list of libs substituted into the make.sys file in place of @LIBS Made it possible to build a shared object version of the library for versions < 3 by filtering the src/Makefile.2 file (based off of the patch from a src rpm from RHEL for version 2.0.1) Create a modules directory in the install prefix root directory and copy the Fortran .mod files there. Set the MPIFC variable to the Spack Fortran MPI compiler wrapper. * abinit: added 'wannier90' variant which enables building abinit with wannier90 Added wannier90 variant Made abinit depend on the shared object ('shared') variant of wannier90 if the wannier90 variant is selected Add configure args for wannier90 libs, includes, and binaries and to set MPIFC set the dft-flavor to wannier90 when wannier90 is enabled and only set the dft flavor to 'atompaw+libxc' if wannier90 is not selected * Update var/spack/repos/builtin/packages/abinit/package.py Co-authored-by: Greg Becker <becker33@llnl.gov> * Update var/spack/repos/builtin/packages/wannier90/package.py Co-authored-by: Greg Becker <becker33@llnl.gov> * Update var/spack/repos/builtin/packages/wannier90/package.py Co-authored-by: Greg Becker <becker33@llnl.gov> * incorporated bbecker's suggestion for making the strings less ugly! * incorporated bbecker's suggestion to fix the logic for picking which "DFT flavor" configure argument. If the wannier variant is enabled, it passes --with-dft-flavor=wannier90 to configure, otherwise it passes --with-dft-flavor=atompaw+libxc to configure * Changed to using plain strings * Fixed version tests * incorporated @adamjstewart's fix for testing if the major version is > 2 * incorporated @adamjstewart's fix to check if mpi is enabled and only set the MPIFC variable if it is. * Update var/spack/repos/builtin/packages/wannier90/package.py Co-authored-by: Adam J. Stewart <ajstewart426@gmail.com> * Only set MPIFC if '+mpi' is set * incorporated fixes from @adamjstewart including: - using the string=True argument to filter_file (and removed the unneeded escapes) - changing the url to the github location - fixing the version checks - building a libwannier.dylib on darwin * incorporated fixes suggested by @adamjstewart including: - using the string=True argument to filter_file and cleaned up the escapes - only pass the MPIFC argument to configure when '+mpi' is set - chaned the url to the github site for Wannier090 - fixed the version checks - build a 'libwannier.dylib' file when building the shared variant on darwin * Update var/spack/repos/builtin/packages/wannier90/package.py Co-authored-by: Greg Becker <becker33@llnl.gov> * moved a configure argument from it's own '+mpi' check to under the lower one * Update var/spack/repos/builtin/packages/wannier90/package.py Co-authored-by: Adam J. Stewart <ajstewart426@gmail.com> * Cleaned up syntax as suggested by @adamjstewart It looks *so much better* now! Thanks! * removed unneeded import of 'find' from 'llnl.util.filesystem' package as suggested by @adamjstewart * Update var/spack/repos/builtin/packages/wannier90/package.py Co-authored-by: Adam J. Stewart <ajstewart426@gmail.com> * incorporated changes from @adamjstewart changed check to "if '@:2 +shared' in spec:" instead of a nested check of '@:2' and '+shared' removed unneeded joins used in filter_file and spliced the list of objs directly into the filter_file call used the dso_suffix instead of testing for darwin to determine the name of the shared library * removed whitespace from blank line * fixed bug with '../../wannier90.x: .*' not being treated as a regexp. Thanks Adam! * fixed missing whitespace when modifying Makefile.2 Co-authored-by: Greg Becker <becker33@llnl.gov> Co-authored-by: Adam J. Stewart <ajstewart426@gmail.com>
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