* [kassiopeia] New package
* [kassiopeia] Remove master branch, update dependencies
* Update var/spack/repos/builtin/packages/kassiopeia/package.py
Unable to test since I do not have a license to intel-parallel-studio, but I see no reason why it would not work if.
Co-authored-by: Adam J. Stewart <ajstewart426@gmail.com>
* [kassiopeia] depends_on mpi
Co-authored-by: Adam J. Stewart <ajstewart426@gmail.com>
* [kassiopeia] cmake_args with self.spec.satisfies and elses
* [kassiopeia] args.extend -> args.append
Co-authored-by: Adam J. Stewart <ajstewart426@gmail.com>
* h5py: explicitly specify version
hdf5@1.10.5 on Cray is wrongly detected as 1.8.4.
* Update var/spack/repos/builtin/packages/py-h5py/package.py
Thanks. Also had this first, then CI was complaining about line length ...
Co-authored-by: Adam J. Stewart <ajstewart426@gmail.com>
Co-authored-by: Adam J. Stewart <ajstewart426@gmail.com>
* Update LBANN, Hydrogen, Aluminum to inherit CudaPackage
* Update CMake constraints: LBANN, Hydrogen, and Aluminum now require
cmake@3.16.0: (better support for pthreads with nvcc)
* Aluminum: add variants for host-enabled MPI and RMA features in a
MPI-GPU RDMA-enabled library
* NCCL: add versions 2.7.5-1, 2.7.6-1, and 2.7.8-1
* Hydrogen: add version 1.4.0
* LBANN: add versions 0.99 and 0.100
* Aluminum: add versions 0.4.0 and 0.5.0
* new package(s): py-gql
and related dependencies:
py-aiohttp
py-async-timeout
py-graphql-core
py-idna-ssl
py-multidict
py-websockets
py-yarl
new versions:
py-requests
* fixes
Co-authored-by: Andrew W Elble <aweits@skl-a-00.rc.rit.edu>
* NWChem 7.0.0
* add python2 for 6.8.1. removed 6.8 https://github.com/spack/spack/pull/17779#discussion_r462700413
* nwchem 6.8.1 breaks with gcc 10 and later
* restored extra python bits for version 6.8.1. add env. definition of basis libraries
* changes for flake8
* url fixed
* prevent 6.8.1 being compiled with gcc 10
* Ferret: Add missing dependency with curl.
* Ferret: Don't force using the static version of libgfortran.
* Ferret: Ensure Spack's compiler wrappers are used.
This allows properly setting the rpaths.
* Ferret: Add support for versions 7.3 to 7.6.
* Ferret: Add a variant to install Ferret standard datasets.
* Ferret: Define some useful runtime environnement variables.
* Ferret: Fix flake8.
Also add myself as a maintainer as suggested by @alalazo.
As discussed in issue #17638, wherein kahip fails to build when
scons is dependent on python@3.
This converts the print statements in various SConstruct files
into python3 friendly print functions.
I found most of the affected SConstruct files in both @2.00 and
the later versions I found on web, but some files were only in @2.00.
I split the patches into two files for that reason, but have not
tried the later versions.
* LAMMPS: Use LATTE 1.2.2 starting with version 20200602.
Version 20200602 and upper requires Latte 1.2.2. This caused the internal Latte distribution to be used instead of the Latte install provided by Spack.
* LAMMPS: Add new versions 20200630 and 20200721.
* dcmtk: fixed type error
* Update var/spack/repos/builtin/packages/dcmtk/package.py
Co-authored-by: Adam J. Stewart <ajstewart426@gmail.com>
Co-authored-by: Adam J. Stewart <ajstewart426@gmail.com>
* New package: IDL
* Update var/spack/repos/builtin/packages/idl/package.py
Co-authored-by: Adam J. Stewart <ajstewart426@gmail.com>
* Update var/spack/repos/builtin/packages/idl/package.py
Co-authored-by: Adam J. Stewart <ajstewart426@gmail.com>
* added license header and changed url_for_version to just url
* removed unused imports, addressed comments
* removed trailing whitespace on line 14
Co-authored-by: Adam J. Stewart <ajstewart426@gmail.com>
During configure lhapdf5 searches for python. On one system
I tested on (ubuntu 19.10) it finds a system installed python3
and fails to create the python extension.
Variant named to make explicit that this is only a python2 extension.
* update version: intel packages daal, ipp, mkl-dnn, mkl, mpi, parallel-studio, pin, tbb and makes url parameter consistent and always use single quote.
* Fixes a typo with one of the sha256 checksum..
* Adds version entries for new versions of Intel packages.
* Adds hashes for new versions of Intel packages.
* Adds missing hash of Intel compiler.
* Adds the newest version of Intel MPI 2019.8.
* Fixes hash for intel-parallel-studio and intel-tbb.
* Fixes version number of Intel MPI.
Co-authored-by: Robert Mijakovic <robert.mijakovic@lrz.de>
* openfoam: use MPI 'headers' property (fixes#17730)
* openfoam: +spdp variant, usable for OpenFOAM 1906 and later
in contrast to +float32, which uses single-precision throughout, +spdp
uses the following:
- single-precision for most internals
- double-precision for linear solver
* openfoam: add m4 as build dependency
* scotch: update to 6.0.9 released Oct 2019
Co-authored-by: Mark Olesen <Mark.Olesen@esi-group.com>
Libunwind already builds a shared library. The +pic variant adds the
compiler pic flag to the static archive so that it can be linked into
another shared library.
Eospac's build breaks on gcc@10: due to dependence on -fcommon behavior
and gnu changing to -fno-common. Added conditional argument to support
bleeding edge compilers
This PR adds the r-dss package and the r-bsseq package, also new, as a
dependency. This includes the latest versions, which required updates to
the following dependencies:
- r-biocgenerics
- r-iranges
- r-s4vectors
- r-summarizedexperiment
Older versions of r-dss and r-bsseq are included as well to ensure
compatibility with older versions of the above dependencies.
* WHIZARD: add versions 2.8.4 and 2.8.3
* New package: LCIO
* WHIZARD: add optional dependency on LCIO
* WHIZARD: add optional dependency on Openloops
* WHIZARD: allow building with either hepmc or hepmc3 dependencies
* Openloops: set process_lib_dir in configure
* Openloops: fix reference to variant
astropy 3.2.1 fails to build with python 3.8.3 with
errors similar to this:
astropy/stats/_stats.c:318:11: error: too many arguments to function 'PyCode_New'
PyCode_New(a, 0, k, l, s, f, code, c, n, v, fv, cell, fn, name, fline, lnos)
These are files that are generated by cython, but are included in the
tarball. Since there's apparently been an API change to PyCode_New, they will
need to be re-cythonized to compile correctly.
* [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>
* New package: OpenLoops
* install() for openloops
* Working OpenLoops recipe
* Flake-8
* Only copy collection file if required; add clarification to num_jobs
* Add __future__ import just in case
* Fix missing space
* Remove __future__ import
* Changes from review, pt. 1
Co-authored-by: Adam J. Stewart <ajstewart426@gmail.com>
* Replace print() with write()
* Flake-8
Co-authored-by: iarspider <iarpsider@gmail.com>
Co-authored-by: Adam J. Stewart <ajstewart426@gmail.com>
* vasp: New package.
* Remove unneeded `#noqa`
Co-authored-by: Adam J. Stewart <ajstewart426@gmail.com>
* Removed a completely needless tty.debug()
* Add compiler conflicts() and minute fixes
Co-authored-by: Adam J. Stewart <ajstewart426@gmail.com>
* add apcomp package
* add maintainers
* fake8
* Update var/spack/repos/builtin/packages/apcomp/package.py
Co-authored-by: Adam J. Stewart <ajstewart426@gmail.com>
* review suggestions
Co-authored-by: Adam J. Stewart <ajstewart426@gmail.com>
* icu4c: Add new versions for older releases.
The old URLs for versions 60.1, 58.2 and 57.1 do not work anymore so add the versions available on Github.
The old versions are kept for reference (cf. #15896).
* icu4c: Add versions 66.1 and 67.1.
* icu4c: Fix compilation of versions 58 and 59 with recent glibc.
This matches the current latest version of protobuf in Spack.
Generally the version of py-protobuf and protobuf should match,
but this constraint is not currently recorded in py-protobuf.
