* 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>
We'd like to use a consistent checksum scheme everywhere so that we can:
a) incorporate archive checksums into our specs and have a
consistent hashing algorithm across all specs.
b) index mirrors with a consistent type of checksum, and not one that
is dependent on how spack packages are written.
- [x] convert existing md5, sha224, sha512, sha1 checksums to sha256
- remove the old LGPL license headers from all files in Spack
- add SPDX headers to all files
- core and most packages are (Apache-2.0 OR MIT)
- a very small number of remaining packages are LGPL-2.1-only
## Motivation
Python installations are both important and unfortunately inconsistent. Depending on the Python version, OS, and the strength of the Earth's magnetic field when it was installed, the name of the Python executable, directory containing its libraries, library names, and the directory containing its headers can vary drastically.
I originally got into this mess with #3274, where I discovered that Boost could not be built with Python 3 because the executable is called `python3` and we were telling it to use `python`. I got deeper into this mess when I started hacking on #3140, where I discovered just how difficult it is to find the location and name of the Python libraries and headers.
Currently, half of the packages that depend on Python and need to know this information jump through hoops to determine the correct information. The other half are hard-coded to use `python`, `spec['python'].prefix.lib`, and `spec['python'].prefix.include`. Obviously, none of these packages would work for Python 3, and there's no reason to duplicate the effort. The Python package itself should contain all of the information necessary to use it properly. This is in line with the recent work by @alalazo and @davydden with respect to `spec['blas'].libs` and friends.
## Prefix
For most packages in Spack, we assume that the installation directory is `spec['python'].prefix`. This generally works for anything installed with Spack, but gets complicated when we include external packages. Python is a commonly used external package (it needs to be installed just to run Spack). If it was installed with Homebrew, `which python` would return `/usr/local/bin/python`, and most users would erroneously assume that `/usr/local` is the installation directory. If you peruse through #2173, you'll immediately see why this is not the case. Homebrew actually installs Python in `/usr/local/Cellar/python/2.7.12_2` and symlinks the executable to `/usr/local/bin/python`. `PYTHONHOME` (and presumably most things that need to know where Python is installed) needs to be set to the actual installation directory, not `/usr/local`.
Normally I would say, "sounds like user error, make sure to use the real installation directory in your `packages.yaml`". But I think we can make a special case for Python. That's what we decided in #2173 anyway. If we change our minds, I would be more than happy to simplify things.
To solve this problem, I created a `spec['python'].home` attribute that works the same way as `spec['python'].prefix` but queries Python to figure out where it was actually installed. @tgamblin Is there any way to overwrite `spec['python'].prefix`? I think it's currently immutable.
## Command
In general, Python 2 comes with both `python` and `python2` commands, while Python 3 only comes with a `python3` command. But this is up to the OS developers. For example, `/usr/bin/python` on Gentoo is actually Python 3. Worse yet, if someone is using an externally installed Python, all 3 commands may exist in the same directory! Here's what I'm thinking:
If the spec is for Python 3, try searching for the `python3` command.
If the spec is for Python 2, try searching for the `python2` command.
If neither are found, try searching for the `python` command.
## Libraries
Spack installs Python libraries in `spec['python'].prefix.lib`. Except on openSUSE 13, where it installs to `spec['python'].prefix.lib64` (see #2295 and #2253). On my CentOS 6 machine, the Python libraries are installed in `/usr/lib64`. Both need to work.
The libraries themselves change name depending on OS and Python version. For Python 2.7 on macOS, I'm seeing:
```
lib/libpython2.7.dylib
```
For Python 3.6 on CentOS 6, I'm seeing:
```
lib/libpython3.so
lib/libpython3.6m.so.1.0
lib/libpython3.6m.so -> lib/libpython3.6m.so.1.0
```
Notice the `m` after the version number. Yeah, that's a thing.
## Headers
In Python 2.7, I'm seeing:
```
include/python2.7/pyconfig.h
```
In Python 3.6, I'm seeing:
```
include/python3.6m/pyconfig.h
```
It looks like all Python 3 installations have this `m`. Tested with Python 3.2 and 3.6 on macOS and CentOS 6
Spack has really nice support for libraries (`find_libraries` and `LibraryList`), but nothing for headers. Fixed.
- Added a new interface for Specs to pass build information
- Calls forwarded from Spec to Package are now explicit
- Added descriptor within Spec to manage forwarding
- Added state in Spec to maintain query information
- Modified a few packages (the one involved in spack install pexsi) to showcase changes
- This uses an object wrapper to `spec` to implement the `libs` sub-calls.
- wrapper is returned from `__getitem__` only if spec is concrete
- allows packagers to access build information easily
* First version of Abinit package
* Ignore *.swp files
* Add libxc, etsf_io packages
* AtomPaw package
* Make Abinit depend on mpi@2: and external version of libxc, netcdf, hdf5, etsf_io
* etsf_io: install Fortran modules in prefix.include
* Remove etsf_io from abinit requirements
* Add libxc2.2.1 (required by Abinit and atompaw)
* Cleanup
* Run make check
* Cleanup
* Use ld_flags instead of hard-coded libs, fix pep8, add copyright
* Put scalapack before lapackblas
