Commit Graph

14 Commits

Author SHA1 Message Date
Todd Gamblin
cac4362f64 Make LICENSE recognizable by GitHub. (#4598) 2017-06-24 22:22:55 -07:00
Massimiliano Culpo
087b3885f9 cp2k: added missing macros to the makefile (#88) (#4589) 2017-06-23 11:14:01 -05:00
Massimiliano Culpo
306f158c73 cp2k: fixed compilation issues for intel stack
Added DFLAGS to the `make.inc` file being written.
These macros are also added to the language specific variables
like CFLAGS, CXXFLAGS and FCFLAGS. Changed `spec.satisfies('foo')`
with `'foo' in spec` in `intel-mkl`, see #4135. Added a basic
build interface to `intel-mpi`.
2017-05-09 18:46:42 +02:00
Adam J. Stewart
ce3ab503de Python command, libraries, and headers (#3367)
## 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.
2017-04-29 17:24:13 -07:00
Massimiliano Culpo
f9c0348891 cp2k: update to 4.1 + update of dependencies (#3561)
* libint: updated version, ported to AutotoolsPackage

* elpa: updated version, ported to AutotoolsPackage

* wannier90: updated version, ported to MakefilePackage

* pexsi: updated version, ported to MakefilePackage

* cp2k: updated version, removed wannier 90 from dependencies if cp2k@4.1

* plumed: updated version

Modifications:

* modules has been turned into a single variant, as different versions
  have different modules available
* added dictionaries for patches

* netlib-scalapack: ported to CMakePackage
2017-03-30 09:46:05 -05:00
Adam J. Stewart
a2d70a45fb Allow find_libraries to accept lists or strings (#3363)
* Allow find_libraries to accept lists or strings

* Convert one more example from list to string
2017-03-04 11:23:57 -06:00
Massimiliano Culpo
ed582cef68 New interface for passing build information among specs (#1875)
- 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
2017-03-02 10:01:29 -08:00
Massimiliano Culpo
50fcade81b cp2k : added support for libint, fixed compilation issues on elpa (#1889) 2016-10-03 08:25:36 -07:00
Massimiliano Culpo
d848559f70 Reworking of lapack_shared_libs and similar properties (#1682)
* Turned <provider>_libs into an iterable

Modifications :
- added class LibraryList + unit tests
- added convenience functions `find_libraries` and `dedupe`
- modifed non Intel blas/lapack providers
- modified packages using blas_shared_libs and similar functions

* atlas : added pthread variant

* intel packages : added lapack_libs and blas_libs

* find_library_path : removed unused function

* PR review : fixed last issues

* LibraryList : added test on __add__ return type

* LibraryList : added __radd__ fixed unit tests

fix : failing unit tests due to missing `self`

* cp2k and dependecies : fixed blas-lapack related statements in package.py
2016-09-21 12:27:59 -07:00
Massimiliano Culpo
3254d2f8f9 cp2k : added dependencies (#1724)
* wannier90 : added package (#24)

* wannier90 : added package

* cp2k : added dependency on wannier90

* elpa : updated package, added cp2k dependency (#26)

Conflicts:
	var/spack/repos/builtin/packages/elpa/package.py
2016-09-21 00:53:06 -07:00
Massimiliano Culpo
497bbb3ae3 added package : pexsi (#1550)
* pexsi : added package
* cp2k : added pexsi (works for gcc+openmpi with and without plumed)
2016-09-03 08:13:47 -07:00
Ben Boeckel
0d17d90b29 packages: mark builddeps as type='build' 2016-08-15 10:45:19 -04:00
Massimiliano Culpo
15d9fb1879 plumed : adding dependents
* cp2k : added plumed
* gromacs : patched pme load balancing
* gromacs : added plumed
2016-08-09 09:23:53 +02:00
alalazo
ec09dfe5d1 cp2k : added package 2016-08-01 10:41:33 +02:00