spack/var/spack/repos/builtin/packages/gaussian/package.py
Antonio Arena 4118a01774
Install gaussian using their scripts (#16723)
* Create VMD recipe

This is a new recipe to install VMD on Spack-managed hosts.

* Fix lint errors.

* Use plain Package

As per peer-review:
- Use Package to build
- Use configure to create a Makefile
- Use install to copy files to prefix directory

* Move VMD package to correct path, duh...

* Restructure description so first short paragraph can be used by module files.

* Add an empty line as suggested by peer-review. That's how you separate paragraphs.

* Remove extra spaces.

* Use setup_build_environment since that's where you're supposed to export OS variblaes. Thanks to peer-review for spotting this.

* Create VMD recipe

This is a new recipe to install VMD on Spack-managed hosts.

* Fix lint errors.

* Use plain Package

As per peer-review:
- Use Package to build
- Use configure to create a Makefile
- Use install to copy files to prefix directory

* Move VMD package to correct path, duh...

* Add Cubist (#16069)

* Add Cubist

* enhance recipe

* Not using OS module anymore

* remove white space

* Fix build shell

* make Flake8 happy

* use bash shell for build

* Convert it To MakefilePackage as per peer-review

* dbcsr: expose all options, check openblas feats (#16034)

* dbcsr: expose all options, check openblas feats

* dbcsr: use Ninja to build, ensure serialized tests

* dbcsr: add myself as maintainer

* MPark.Variant: GCC 7.3.1 Conflict (#16081)

* MPark.Variant: GCC 7.3.1 Conflict

Due to an ICE in this specific patch-release of GCC, compile
errors in downstream packages should be avoided with a clean
conflict.

* Fix superfluous spaces

Co-Authored-By: Adam J. Stewart <ajstewart426@gmail.com>

* Fix typo

Co-authored-by: Adam J. Stewart <ajstewart426@gmail.com>

* Move VMD package to correct path, duh...

* Add an empty line as suggested by peer-review. That's how you separate paragraphs.

* New matlab versions (#16086)

* Add new version 1.1.1 (#16087)

* New package bonniepp added (#16091)

* openbabel: fix compilation errors (#16090)

- Disable maeparser as it is broken with CMake
- Added missing dependencies

* singularity: updated maintainer list (#16093)

* New version xrootd-4.11.3 (#16092)

* I added Gaussian 16. I also execute bsd/install to fix scripts instead of filtering them.

* revert VMD so only Gaussian is in my PR.

* revert VMD so only Gaussian is in my PR.

* revert VMD so only Gaussian is in my PR.

* I added myself as a package maintainer.

Co-authored-by: asmaahassan90 <31959389+asmaahassan90@users.noreply.github.com>
Co-authored-by: Tiziano Müller <tiziano.mueller@chem.uzh.ch>
Co-authored-by: Axel Huebl <axel.huebl@plasma.ninja>
Co-authored-by: Adam J. Stewart <ajstewart426@gmail.com>
Co-authored-by: Harmen Stoppels <harmenstoppels@gmail.com>
Co-authored-by: Amjad Kotobi <amjadkotbi@gmail.com>
Co-authored-by: athanasio <athanasio@users.noreply.github.com>
Co-authored-by: Carlos Arango Gutierrez <arangogutierrez@gmail.com>
2020-05-20 22:34:03 -05:00

60 lines
1.9 KiB
Python

# Copyright 2013-2020 Lawrence Livermore National Security, LLC and other
# Spack Project Developers. See the top-level COPYRIGHT file for details.
#
# SPDX-License-Identifier: (Apache-2.0 OR MIT)
from spack import *
import os
class Gaussian(Package):
"""Gaussian is a computer program for computational chemistry"""
homepage = "http://www.gaussian.com/"
manual_download = True
maintainers = ['antoniokaust']
version('16-B.01', sha256='0b2cf60aa85d2c8c8e7547446e60e8e8cb67eec20e5f13c4a3e4e7616dcdf122')
version('09-D.01', sha256='ef14885b5e334b6ec44a93bfd7225c634247dc946416af3087ab055bf05f54cd')
@property
def ver(self):
return self.version.string.split('-')[0]
@property
def g_root(self):
return join_path(self.prefix, 'g' + self.ver)
@property
def g_bsd(self):
return join_path(self.g_root, 'bsd')
def url_for_version(self, version):
return "file://{0}/g{1}.tgz".format(os.getcwd(), version)
def install(self, spec, prefix):
install_tree('.', self.g_root)
@run_after('install')
def bsd_install(self):
with working_dir(self.g_root):
bsd_install = Executable(join_path('bsd', 'install'))
bsd_install()
def setup_run_environment(self, env):
env.set('g' + self.ver + 'root', self.prefix)
env.prepend_path('GAUSS_EXEDIR', self.g_root)
env.prepend_path('GAUSS_EXEDIR', self.g_bsd)
env.prepend_path('PATH', self.g_root)
env.prepend_path('PATH', self.g_bsd)
env.set('GAUSS_LEXEDIR', join_path(self.g_root, 'linda-exe'))
env.set('GAUSS_ARCHDIR', join_path(self.g_root, 'arch'))
env.set('GAUSS_BSDDIR', self.g_bsd)
env.set('G' + self.ver + 'BASIS', join_path(self.g_root, 'basis'))
env.prepend_path('LD_LIBRARY_PATH', self.g_root)
env.prepend_path('LD_LIBRARY_PATH', self.g_bsd)