* [M4] Add missing compiler flag on Cray Compiler
The new version of the Cray Compiler are based on Clang, which means we
need to add the same LDFLAG as other clang environments.
* Add new versions of texlive and poppler.
* Add new versions of harfbuzz which also relocated source location to github.
* Update var/spack/repos/builtin/packages/harfbuzz/package.py
Co-authored-by: Adam J. Stewart <ajstewart426@gmail.com>
* Restore deleted url line in harfbuzz.
Co-authored-by: Adam J. Stewart <ajstewart426@gmail.com>
* Addition of Chainmap to satisfy Maestro dependency.
* Additional versions and dependencies for Maestro.
* Updated URL to point to pypi.
* Updates to chainmap hashes.
* Updates to pull version from PyPi.
* Corrections to flake8 errors.
* Stricter restrictions on Python versioning.
Maestro actually supports Python 3.5 and later.
Co-authored-by: Adam J. Stewart <ajstewart426@gmail.com>
* Only install chainmap for Python2 versions.
Co-authored-by: Adam J. Stewart <ajstewart426@gmail.com>
* Removal of setuptools python cond.
* Removal of version constaints on setuptools.
Co-authored-by: Adam J. Stewart <ajstewart426@gmail.com>
GCC 4.8.5 on rhel6:
```
utext.cpp:572:5: error: 'max_align_t' in namespace 'std' does not name a
type
std::max_align_t extension;
^
utext.cpp: In function 'UText* utext_setup_67(UText*, int32_t,
UErrorCode*)':
utext.cpp:587:73: error: 'max_align_t' is not a member of 'std'
spaceRequired = sizeof(ExtendedUText) + extraSpace -
sizeof(std::max_align_t);
^
utext.cpp:587:73: note: suggested alternative:
In file included from
/projects/spack/opt/spack/gcc-4.4.7/gcc/6ln2t7b/include/c++/4.8.5/cstddef:42:0,
from utext.cpp:19:
/projects/spack/opt/spack/gcc-4.4.7/gcc/6ln2t7b/lib/gcc/x86_64-unknown-linux-gnu/4.8.5/include/stddef.h:
425:3: note: 'max_align_t'
} max_align_t;
^
utext.cpp:598:57: error: 'struct ExtendedUText' has no member named
'extension'
ut->pExtra = &((ExtendedUText *)ut)->extension;
^
g++ ... loadednormalizer2impl.cpp
g++ ... chariter.cpp
```
* Initial version of PySCF.
* Add master branch to xcfun library
* PySCF only compatible with specific commit of xcfun library
* Update var/spack/repos/builtin/packages/py-pyscf/package.py
Co-authored-by: Adam J. Stewart <ajstewart426@gmail.com>
* Update var/spack/repos/builtin/packages/py-pyscf/package.py
Co-authored-by: Adam J. Stewart <ajstewart426@gmail.com>
* Revert "PySCF only compatible with specific commit of xcfun library"
This reverts commit 8296005400fbe76d0c8339b7ca06e71a801f0a22.
* Revert "Add master branch to xcfun library"
This reverts commit f2b69989316a6bece6530d5d63f1d120ab4c14a8.
* Issues conflict for xcfun library version rather than relying on a random commit.
* Add version xcfun 2.0.0a2 which is needed by PySCF.
* Remove xcfun conflict and express dependency more explictly. Add comment as to why this is necessary.
Co-authored-by: Adam J. Stewart <ajstewart426@gmail.com>
* 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>
