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Quantum espresso (#8183)

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Changed the name from espresso to more appropriate quantum-espresso. Added github mirror.
This commit is contained in:
nvarini 2018-05-29 17:27:05 +02:00 committed by Massimiliano Culpo
parent 80564fae5d
commit ff4f92fec7
3 changed files with 20 additions and 9 deletions
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4
var/spack/repos/builtin/packages/qmcpack/package.py
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@ -107,11 +107,11 @@ class Qmcpack(CMakePackage):
# Quantum Espresso 5.3.0 (see QMCPACK manual)
patch_url = 'https://raw.githubusercontent.com/QMCPACK/qmcpack/develop/external_codes/quantum_espresso/add_pw2qmcpack_to_espresso-5.3.0.diff'
patch_checksum = '0d8d7ba805313ddd4c02ee32c96d2f12e7091e9e82e22671d3ad5a24247860c4'
depends_on('espresso@5.3.0~elpa',
depends_on('quantum-espresso@5.3.0~elpa',
patches=patch(patch_url, sha256=patch_checksum, when='+qe'),
when='+qe+mpi')
depends_on('espresso@5.3.0~elpa~scalapack~mpi',
depends_on('quantum-espresso@5.3.0~elpa~scalapack~mpi',
patches=patch(patch_url, sha256=patch_checksum, when='+qe'),
when='+qe~mpi')

0
var/spack/repos/builtin/packages/espresso/dspev_drv_elpa.patch → var/spack/repos/builtin/packages/quantum-espresso/dspev_drv_elpa.patch
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25
var/spack/repos/builtin/packages/espresso/package.py → var/spack/repos/builtin/packages/quantum-espresso/package.py
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@ -28,7 +28,7 @@
from spack import *
class Espresso(Package):
class QuantumEspresso(Package):
"""Quantum-ESPRESSO is an integrated suite of Open-Source computer codes
for electronic-structure calculations and materials modeling at the
nanoscale. It is based on density-functional theory, plane waves, and
@ -36,20 +36,31 @@ class Espresso(Package):
"""
homepage = 'http://quantum-espresso.org'
url = 'http://www.qe-forge.org/gf/download/frsrelease/204/912/espresso-5.3.0.tar.gz'
url = 'https://github.com/QEF/q-e/archive/qe-5.3.tar.gz'
version(
'6.2.0',
'972176a58d16ae8cf0c9a308479e2b97',
url='https://github.com/QEF/q-e/archive/qe-6.2.0.tar.gz'
)
version(
'6.1.0',
'db398edcad76e085f8c8a3f6ecb7aaab',
url='http://www.qe-forge.org/gf/download/frsrelease/240/1075/qe-6.1.tar.gz'
'3fe861dcb5f6ec3d15f802319d5d801b',
url='https://github.com/QEF/q-e/archive/qe-6.1.0.tar.gz'
)
version(
'5.4.0',
'8bb78181b39bd084ae5cb7a512c1cfe7',
url='http://www.qe-forge.org/gf/download/frsrelease/211/968/espresso-5.4.0.tar.gz'
'085f7e4de0952e266957bbc79563c54e',
url='https://github.com/QEF/q-e/archive/qe-5.4.tar.gz'
)
version(
'5.3.0',
'be3f8778e302cffb89258a5f936a7592',
url='https://github.com/QEF/q-e/archive/qe-5.3.tar.gz'
)
version('5.3.0', '6848fcfaeb118587d6be36bd10b7f2c3')
variant('mpi', default=True, description='Builds with mpi support')
variant('openmp', default=False, description='Enables openMP support')