Commit f85bc1b2 authored by Alan O'Cais's avatar Alan O'Cais

Merge branch 'master' into 'master'

Update the .gitignore and tidy up

See merge request e-cam/E-CAM-Library!126
parents 3f1791fc 8e285c3b
Pipeline #3856 passed with stages
in 1 minute and 51 seconds
# compiled python files
*.pyc
# sphinx build folder
_build
_templates
*.pyc
*.DS_Store
# OS generated files #
######################
.DS_Store?
ehthumbs.db
Icon?
Thumbs.db
# Editor backup files #
#######################
*~
name = 'QuantumESPRESSO'
version = '5.4.0'
versionsuffix = '-hybrid'
homepage = 'http://www.pwscf.org/'
description = """Quantum ESPRESSO is an integrated suite of computer codes
for electronic-structure calculations and materials modeling at the nanoscale.
It is based on density-functional theory, plane waves, and pseudopotentials
(both norm-conserving and ultrasoft)."""
toolchain = {'name': 'foss', 'version': '2016a'}
toolchainopts = {'usempi': True, 'openmp': True}
dependencies = [
# ('netCDF-Fortran','4.4.3'), # For Yambo, check if it is picked up
# ('Libxc','2.2.2'), # For Yambo, check if it is picked up
]
# Part of this list was determined from install/plugins_list
sources = [
'espresso-%(version)s.tar.gz',
'tddfpt-%(version)s.tar.gz',
# Other sources
# Common source
'atomic-%(version)s.tar.gz',
'neb-%(version)s.tar.gz',
'PHonon-%(version)s.tar.gz',
'pwcond-%(version)s.tar.gz',
'xspectra-%(version)s.tar.gz' ,
'PWqui-%(version)s.tar.gz' ,
'EPW-%(version)s.tar.gz' ,
'test-suite-%(version)s.tar.gz' ,
'GWW-%(version)s.tar.gz' ,
]
source_urls = [
'http://files.qe-forge.org/index.php?file=', # Almost all
'http://www.qe-forge.org/gf/download/frsrelease/211/968/', # espresso-5.4.0.tar.gz
# These will not be used because of the 404 signal not found from the previous link.
'http://www.qe-forge.org/gf/download/frsrelease/211/961/', # PWgui-5.4.0.tar.gz
'http://www.qe-forge.org/gf/download/frsrelease/211/956/', # tddfpt-5.4.0.tar.gz
'http://www.qe-forge.org/gf/download/frsrelease/211/954/', # atomic-5.4.0.tar.gz
'http://www.qe-forge.org/gf/download/frsrelease/211/959/', # neb-5.4.0.tar.gz
'http://www.qe-forge.org/gf/download/frsrelease/211/962/', # PHonon-5.4.0.tar.gz
'http://www.qe-forge.org/gf/download/frsrelease/211/960/', # pwcond-5.4.0.tar.gz
'http://www.qe-forge.org/gf/download/frsrelease/211/958/', # xspectra-5.4.0.tar.gz
'http://www.qe-forge.org/gf/download/frsrelease/211/969/', # EPW-5.4.0.tar.gz
'http://www.qe-forge.org/gf/download/frsrelease/211/963/', # test-suite-5.4.0.tar.gz
'http://www.qe-forge.org/gf/download/frsrelease/211/957/', # GWW-5.4.0.tar.gz
]
# Hybrid option exist only for backward compatibility, use toolchain option openmp instead.
#hybrid = True
# Patch file to avoil the CPP problem generated by different OSes
patches = ['QE_gfortran_f90rule.patch']
buildopts = 'all tddfpt neb xspectra ph '
# parallel build tends to fail
parallel = 1
moduleclass = 'chem'
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