commit: 49e4b94f6aa24cd5a1c160094b8697ccef3a86cc
Author: Tiziano Müller <dev-zero <AT> gentoo <DOT> org>
AuthorDate: Fri Jul 1 12:27:33 2016 +0000
Commit: Tiziano Müller <dev-zero <AT> gentoo <DOT> org>
CommitDate: Fri Jul 1 12:27:33 2016 +0000
URL: https://gitweb.gentoo.org/dev/dev-zero.git/commit/?id=49e4b94f
dev-python/ase-espresso: initial commit
dev-python/ase-espresso/ase-espresso-9999.ebuild | 62 +++
.../ase-espresso-9999-basic-py3-support.patch | 551 +++++++++++++++++++++
.../ase-espresso-9999-espfilter-libexec.patch | 13 +
3 files changed, 626 insertions(+)
diff --git a/dev-python/ase-espresso/ase-espresso-9999.ebuild
b/dev-python/ase-espresso/ase-espresso-9999.ebuild
new file mode 100644
index 0000000..4187edd
--- /dev/null
+++ b/dev-python/ase-espresso/ase-espresso-9999.ebuild
@@ -0,0 +1,62 @@
+# Copyright 1999-2016 Gentoo Foundation
+# Distributed under the terms of the GNU General Public License v2
+# $Id$
+
+EAPI=6
+PYTHON_COMPAT=( python{2_7,3_4,3_5} )
+
+inherit python-r1 toolchain-funcs git-r3
+
+DESCRIPTION="Python ASE interface for Quantum Espresso"
+HOMEPAGE="https://github.com/vossjo/ase-espresso/wiki";
+EGIT_REPO_URI="https://github.com/vossjo/ase-espresso.git";
+
+LICENSE="GPL-3"
+SLOT="0"
+KEYWORDS="~amd64"
+IUSE=""
+
+DEPEND="dev-python/ase[${PYTHON_USEDEP}]"
+RDEPEND="${DEPEND}"
+
+PATCHES=(
+ "${FILESDIR}/${P}-espfilter-libexec.patch"
+ "${FILESDIR}/${P}-basic-py3-support.patch"
+)
+
+src_prepare() {
+ # remove b0rken forward-to-make
+ rm setup.py
+
+ default
+}
+
+src_configure() {
+ sed -i \
+ -e "s|GITVERSION|${EGIT_VERSION}|" \
+ __init__.py || die
+}
+
+src_compile() {
+ for e in cubecutperiodic espfilter ; do
+ $(tc-getCC) ${LDFLAGS} ${CFLAGS} \
+ -o "c-src/${e}" "c-src/${e}.c" || die "building ${e}
failed"
+ done
+}
+
+src_install() {
+ installation() {
+ python_doexe pwlog2trajectory
+
+ insinto "$(python_get_sitedir)/espresso"
+ doins espsite.py.example.* *.py
+ python_optimize
+ }
+ python_foreach_impl installation
+
+ dobin c-src/cubecutperiodic
+ exeinto /usr/libexec
+ doexe c-src/espfilter
+
+ dodoc README.md
+}
diff --git
a/dev-python/ase-espresso/files/ase-espresso-9999-basic-py3-support.patch
b/dev-python/ase-espresso/files/ase-espresso-9999-basic-py3-support.patch
new file mode 100644
index 0000000..c5516f6
--- /dev/null
+++ b/dev-python/ase-espresso/files/ase-espresso-9999-basic-py3-support.patch
@@ -0,0 +1,551 @@
+diff --git a/__init__.py b/__init__.py
+index 439a037..b181e54 100644
+--- a/__init__.py
++++ b/__init__.py
+@@ -10,10 +10,10 @@ gitver = 'GITVERSION'
+ import os
+
+ try:
+- import espsite
++ from . import espsite
+ except ImportError:
+- print '*** ase-espresso requires a site-specific espsite.py in
PYTHONPATH.'
+- print '*** You may use the espsite.py.example.* in the git checkout as
templates.'
++ print('*** ase-espresso requires a site-specific espsite.py in
PYTHONPATH.')
++ print('*** You may use the espsite.py.example.* in the git checkout as
templates.')
+ raise ImportError
+ site = espsite.config()
+
+@@ -21,10 +21,9 @@ from ase.calculators.general import Calculator
+ import atexit
+ import sys, string
+ import numpy as np
+-from types import FileType, StringType
+-from constants import *
+-from utils import *
+-from subdirs import *
++from .constants import *
++from .utils import *
++from .subdirs import *
+
+ # ase controlled pw.x's register themselves here, so they can be
+ # stopped automatically
+@@ -394,7 +393,7 @@ svn co --username anonymous
http://qeforge.qe-forge.org/svn/q-e/branches/espress
+ if type(kpts)==float or type(kpts)==int:
+ from ase.calculators.calculator import kptdensity2monkhorstpack
+ kpts = kptdensity2monkhorstpack(atoms, kpts)
+- elif isinstance(kpts, StringType):
++ elif isinstance(kpts, str):
+ assert kpts == 'gamma'
+ else:
+ assert len(kpts) == 3
+@@ -594,11 +593,11 @@ svn co --username anonymous
http://qeforge.qe-forge.org/svn/q-e/branches/espress
+ atoms.set_calculator(self)
+
+ if hasattr(site, 'mpi_not_setup') and self.onlycreatepwinp is None:
+- print '*** Without cluster-adjusted espsite.py, ase-espresso can
only be used'
+- print '*** to create input files for pw.x via the option
onlycreatepwinp.'
+- print '*** Otherwise, ase-espresso requires a site-specific
espsite.py'
+- print '*** in PYTHONPATH.'
+- print '*** You may use the espsite.py.example.* in the git
checkout as templates.'
++ print('*** Without cluster-adjusted espsite.py, ase-espresso can
only be used')
++ print('*** to create input files for pw.x via the option
onlycreatepwinp.')
++ print('*** Otherwise, ase-espresso requires a site-specific
espsite.py')
++ print('*** in PYTHONPATH.')
++ print('*** You may use the espsite.py.example.* in the git
checkout as templates.')
+ raise ImportError
+
+
+@@ -621,7 +620,7 @@ svn co --username anonymous
http://qeforge.qe-forge.org/svn/q-e/branches/espress
+ try:
+ self.psppath = os.environ['ESP_PSP_PATH']
+ except:
+- print 'Unable to find pseudopotential path. Consider setting
ESP_PSP_PATH environment variable'
++ print('Unable to find pseudopotential path. Consider setting
ESP_PSP_PATH environment variable')
+ raise
+ if self.dipole is None:
+ self.dipole = {'status':False}
+@@ -631,7 +630,7 @@ svn co --username anonymous
http://qeforge.qe-forge.org/svn/q-e/branches/espress
+ if self.convergence is None:
+ self.conv_thr = 1e-6/rydberg
+ else:
+- if self.convergence.has_key('energy'):
++ if 'energy' in self.convergence:
+ self.conv_thr = self.convergence['energy']/rydberg
+ else:
+ self.conv_thr = 1e-6/rydberg
+@@ -654,11 +653,11 @@ svn co --username anonymous
http://qeforge.qe-forge.org/svn/q-e/branches/espress
+ self.log = self.txt
+ self.scratch = mkscratch(self.localtmp, site)
+ if self.output is not None:
+- if self.output.has_key('removewf'):
++ if 'removewf' in self.output:
+ removewf = self.output['removewf']
+ else:
+ removewf = True
+- if self.output.has_key('removesave'):
++ if 'removesave' in self.output:
+ removesave = self.output['removesave']
+ else:
+ removesave = False
+@@ -741,7 +740,7 @@ svn co --username anonymous
http://qeforge.qe-forge.org/svn/q-e/branches/espress
+ if type(self.U)==dict:
+ Ulist = np.zeros(len(symbols), np.float)
+ for i,s in enumerate(symbols):
+- if self.U.has_key(s):
++ if s in self.U:
+ Ulist[i] = self.U[s]
+ else:
+ Ulist = list(self.U)
+@@ -754,7 +753,7 @@ svn co --username anonymous
http://qeforge.qe-forge.org/svn/q-e/branches/espress
+ if type(self.J)==dict:
+ Jlist = np.zeros(len(symbols), np.float)
+ for i,s in enumerate(symbols):
+- if self.J.has_key(s):
++ if s in self.J:
+ Jlist[i] = self.J[s]
+ else:
+ Jlist = list(self.J)
+@@ -767,7 +766,7 @@ svn co --username anonymous
http://qeforge.qe-forge.org/svn/q-e/branches/espress
+ if type(self.U_alpha)==dict:
+ U_alphalist = np.zeros(len(symbols), np.float)
+ for i,s in enumerate(symbols):
+- if self.U_alpha.has_key(s):
++ if s in self.U_alpha:
+ U_alphalist[i] = self.U_alpha[s]
+ else:
+ U_alphalist = list(self.U_alpha)
+@@ -784,7 +783,7 @@ svn co --username anonymous
http://qeforge.qe-forge.org/svn/q-e/branches/espress
+ symcounter[s] = 0
+ for i in range(len(symbols)):
+ key = symbols[i]+'_m%.14eU%.14eJ%.14eUa%.14e' %
(magmoms[i],Ulist[i],Jlist[i],U_alphalist[i])
+- if dic.has_key(key):
++ if key in dic:
+ self.specprops.append((dic[key][1],pos[i]))
+ else:
+ symcounter[symbols[i]] += 1
+@@ -825,7 +824,7 @@ svn co --username anonymous
http://qeforge.qe-forge.org/svn/q-e/branches/espress
+ overridekpts=None, overridekptshift=None, overridenbands=None,
+ suppressforcecalc=False, usetetrahedra=False):
+ if self.atoms is None:
+- raise ValueError, 'no atoms defined'
++ raise ValueError('no atoms defined')
+ if self.cancalc:
+ fname = self.localtmp+'/'+filename
+ #f = open(self.localtmp+'/pw.inp', 'w')
+@@ -866,14 +865,14 @@ svn co --username anonymous
http://qeforge.qe-forge.org/svn/q-e/branches/espress
+ if self.calcstress:
+ print >>f, ' tstress=.true.,'
+ if self.output is not None:
+- if self.output.has_key('avoidio'):
++ if 'avoidio' in self.output:
+ if self.output['avoidio']:
+ self.output['disk_io'] = 'none'
+- if self.output.has_key('disk_io'):
++ if 'disk_io' in self.output:
+ if self.output['disk_io'] in ['high', 'low', 'none']:
+ print >>f, ' disk_io=\''+self.output['disk_io']+'\','
+
+- if self.output.has_key('wf_collect'):
++ if 'wf_collect' in self.output:
+ if self.output['wf_collect']:
+ print >>f, ' wf_collect=.true.,'
+ if self.opt_algorithm!='ase3' or not self.cancalc:
+@@ -941,7 +940,7 @@ svn co --username anonymous
http://qeforge.qe-forge.org/svn/q-e/branches/espress
+ if self.tot_magnetization != 'hund':
+ self.totmag = self.tot_magnetization
+ else:
+- from atomic_configs import hundmag
++ from .atomic_configs import hundmag
+ self.totmag = sum([hundmag(x) for x in
self.atoms.get_chemical_symbols()])
+ print >>f, '
tot_magnetization='+num2str(self.totmag*inimagscale)+','
+ print >>f, ' ecutwfc='+num2str(self.pw/rydberg)+','
+@@ -1030,15 +1029,15 @@ svn co --username anonymous
http://qeforge.qe-forge.org/svn/q-e/branches/espress
+ if dipfield or efield:
+ print >>f, ' edir='+str(edir)+','
+ if dipfield:
+- if self.dipole.has_key('emaxpos'):
++ if 'emaxpos' in self.dipole:
+ emaxpos = self.dipole['emaxpos']
+ else:
+ emaxpos = self.find_max_empty_space(edir)
+- if self.dipole.has_key('eopreg'):
++ if 'eopreg' in self.dipole:
+ eopreg = self.dipole['eopreg']
+ else:
+ eopreg = 0.025
+- if self.dipole.has_key('eamp'):
++ if 'eamp' in self.dipole:
+ eamp = self.dipole['eamp']
+ else:
+ eamp = 0.0
+@@ -1046,15 +1045,15 @@ svn co --username anonymous
http://qeforge.qe-forge.org/svn/q-e/branches/espress
+ print >>f, ' eopreg='+num2str(eopreg)+','
+ print >>f, ' eamp='+num2str(eamp)+','
+ if efield:
+- if self.field.has_key('emaxpos'):
++ if 'emaxpos' in self.field:
+ emaxpos = self.field['emaxpos']
+ else:
+ emaxpos = 0.0
+- if self.field.has_key('eopreg'):
++ if 'eopreg' in self.field:
+ eopreg = self.field['eopreg']
+ else:
+ eopreg = 0.0
+- if self.field.has_key('eamp'):
++ if 'eamp' in self.field:
+ eamp = self.field['eamp']
+ else:
+ eamp = 0.0
+@@ -1367,7 +1366,7 @@ svn co --username anonymous
http://qeforge.qe-forge.org/svn/q-e/branches/espress
+ ### closing PWscf input file ###
+ f.close()
+ if self.verbose == 'high':
+- print '\nPWscf input file %s written\n' % fname
++ print('\nPWscf input file %s written\n' % fname)
+
+ def set_atoms(self, atoms):
+ if self.atoms is None or not self.started:
+@@ -1511,18 +1510,18 @@ svn co --username anonymous
http://qeforge.qe-forge.org/svn/q-e/branches/espress
+ break
+ if a[:20]==' convergence NOT':
+ self.stop()
+- raise RuntimeError, 'scf cycles did not converge\nincrease
maximum number of steps and/or decreasing mixing'
++ raise RuntimeError('scf cycles did not converge\nincrease
maximum number of steps and/or decreasing mixing')
+ elif a[:13]==' stopping':
+ self.stop()
+ self.checkerror()
+ #if checkerror shouldn't find an error here,
+ #throw this generic error
+- raise RuntimeError, 'SCF calculation failed'
++ raise RuntimeError('SCF calculation failed')
+ elif a=='' and self.calcmode in
('ase3','relax','scf','vc-relax','vc-md','md'):
+ self.checkerror()
+ #if checkerror shouldn't find an error here,
+ #throw this generic error
+- raise RuntimeError, 'SCF calculation failed'
++ raise RuntimeError('SCF calculation failed')
+ self.atom_occ = atom_occ
+ self.results['magmoms'] = magmoms
+ if self.calcmode in
('ase3','relax','scf','vc-relax','vc-md','md','hund'):
+@@ -1574,22 +1573,22 @@ svn co --username anonymous
http://qeforge.qe-forge.org/svn/q-e/branches/espress
+ a = self.cout.readline()
+ s.write(a)
+ if not self.dontcalcforces:
+- while a[:11]!=' Forces':
+- a = self.cout.readline()
+- s.write(a)
+- s.flush()
+- a = self.cout.readline()
+- s.write(a)
+- self.forces = np.empty((self.natoms,3), np.float)
+- for i in range(self.natoms):
+- a = self.cout.readline()
+- while a.find('force')<0:
+- s.write(a)
+- a = self.cout.readline()
+- s.write(a)
+- forceinp = a.split()
+- self.forces[i][:] = [float(x) for x in
forceinp[len(forceinp)-3:]]
+- self.forces *= rydberg_over_bohr
++ while a[:11]!=' Forces':
++ a = self.cout.readline()
++ s.write(a)
++ s.flush()
++ a = self.cout.readline()
++ s.write(a)
++ self.forces = np.empty((self.natoms,3), np.float)
++ for i in range(self.natoms):
++ a = self.cout.readline()
++ while a.find('force')<0:
++ s.write(a)
++ a = self.cout.readline()
++ s.write(a)
++ forceinp = a.split()
++ self.forces[i][:] = [float(x) for x in
forceinp[len(forceinp)-3:]]
++ self.forces *= rydberg_over_bohr
+ else:
+ self.forces = None
+ else:
+@@ -1993,7 +1992,7 @@ svn co --username anonymous
http://qeforge.qe-forge.org/svn/q-e/branches/espress
+ p.close()
+
+ if len(s)!=3:
+- raise RuntimeError, 'stress was not calculated\nconsider
specifying calcstress or running a unit cell relaxation'
++ raise RuntimeError('stress was not calculated\nconsider
specifying calcstress or running a unit cell relaxation')
+
+ stress = np.empty((3,3), np.float)
+ for i in range(3):
+@@ -2048,7 +2047,7 @@ svn co --username anonymous
http://qeforge.qe-forge.org/svn/q-e/branches/espress
+ try:
+ n = int(p.readline().split()[0].strip(':'))
+ except:
+- raise RuntimeError, 'Espresso executable doesn\'t seem to have
been started.'
++ raise RuntimeError('Espresso executable doesn\'t seem to have
been started.')
+ p.close()
+
+ p = os.popen(('tail -n +%d ' % n)+self.log+' | grep -n
%%%%%%%%%%%%%%%% |tail -2','r')
+@@ -2074,7 +2073,7 @@ svn co --username anonymous
http://qeforge.qe-forge.org/svn/q-e/branches/espress
+ msg = ''
+ for e in err:
+ msg += e
+- raise RuntimeError, msg[:len(msg)-1]
++ raise RuntimeError(msg[:len(msg)-1])
+
+ def relax_cell_and_atoms(self,
+ cell_dynamics='bfgs', # {'none', 'sd', 'damp-pr', 'damp-w',
'bfgs'}
+@@ -2186,9 +2185,9 @@ svn co --username anonymous
http://qeforge.qe-forge.org/svn/q-e/branches/espress
+
+ def run_ppx(self, inp, log=None, inputpp=[], plot=[],
+ output_format=5, iflag=3, piperead=False, parallel=True):
+- if self.output.has_key('disk_io'):
++ if 'disk_io' in self.output:
+ if self.output['disk_io'] == 'none':
+- print "run_ppx requires output['disk_io'] to be at least
'low' and avoidio=False"
++ print("run_ppx requires output['disk_io'] to be at least
'low' and avoidio=False")
+ self.stop()
+ f = open(self.localtmp+'/'+inp, 'w')
+ print >>f, '&INPUTPP\n prefix=\'calc\',\n outdir=\'.\','
+@@ -2229,7 +2228,7 @@ svn co --username anonymous
http://qeforge.qe-forge.org/svn/q-e/branches/espress
+ efermi = float(p.readline().split()[-2])
+ p.close()
+ except:
+- raise RuntimeError, 'get_fermi_level called before DFT
calculation was run'
++ raise RuntimeError('get_fermi_level called before DFT calculation
was run')
+ return efermi
+
+
+@@ -2349,7 +2348,7 @@ svn co --username anonymous
http://qeforge.qe-forge.org/svn/q-e/branches/espress
+ else:
+ #ncomponents = 2*j+1 +1 (latter for m summed up)
+ ncomponents = int(2.*float(channel[jpos+2:]))+2
+- if not self.pdos[iatom].has_key(channel):
++ if channel not in self.pdos[iatom]:
+ self.pdos[iatom][channel] = np.zeros((ncomponents,npoints),
np.float)
+ first = True
+ else:
+@@ -2468,7 +2467,7 @@ svn co --username anonymous
http://qeforge.qe-forge.org/svn/q-e/branches/espress
+ while a.find('<ATM')<0 and a!='':
+ a = f.readline()
+ if a=='':
+- raise RuntimeError, 'no projections found'
++ raise RuntimeError('no projections found')
+
+ while True:
+ while a.find('<ATM')<0 and a!='':
+@@ -2570,7 +2569,7 @@ svn co --username anonymous
http://qeforge.qe-forge.org/svn/q-e/branches/espress
+ f.write(x)
+ x = stream.readline()
+ if x=='':
+- raise RuntimeError, 'error reading 3D data grid'
++ raise RuntimeError('error reading 3D data grid')
+ f.write(x)
+ nx, ny, nz = [int(y) for y in stream.readline().split()]
+ origin = np.array([float(y) for y in stream.readline().split()])
+@@ -2596,7 +2595,7 @@ svn co --username anonymous
http://qeforge.qe-forge.org/svn/q-e/branches/espress
+ f.write(x)
+ x = stream.readline()
+ if x=='':
+- raise RuntimeError, 'error reading 2D data grid'
++ raise RuntimeError('error reading 2D data grid')
+ f.write(x)
+ nx, ny = [int(y) for y in stream.readline().split()]
+ origin = np.array([float(y) for y in stream.readline().split()])
+@@ -2627,7 +2626,7 @@ svn co --username anonymous
http://qeforge.qe-forge.org/svn/q-e/branches/espress
+ elif spin=='down' or spin==2:
+ s = 2
+ else:
+- raise ValueError, 'unknown spin component'
++ raise ValueError('unknown spin component')
+
+ p = self.run_ppx('charge.inp',
+ inputpp=[['plot_num',0],['spin_component',s]],
+@@ -2648,7 +2647,7 @@ svn co --username anonymous
http://qeforge.qe-forge.org/svn/q-e/branches/espress
+ elif spin=='down' or spin==2:
+ s = 2
+ else:
+- raise ValueError, 'unknown spin component'
++ raise ValueError('unknown spin component')
+
+ self.run_ppx('charge.inp',
+ inputpp=[['plot_num',0],['spin_component',s]],
+@@ -2668,7 +2667,7 @@ svn co --username anonymous
http://qeforge.qe-forge.org/svn/q-e/branches/espress
+ elif spin=='down' or spin==2:
+ s = 2
+ else:
+- raise ValueError, 'unknown spin component'
++ raise ValueError('unknown spin component')
+
+ p = self.run_ppx('totalpot.inp',
+ inputpp=[['plot_num',1],['spin_component',s]],
+@@ -2689,7 +2688,7 @@ svn co --username anonymous
http://qeforge.qe-forge.org/svn/q-e/branches/espress
+ elif spin=='down' or spin==2:
+ s = 2
+ else:
+- raise ValueError, 'unknown spin component'
++ raise ValueError('unknown spin component')
+
+ self.run_ppx('totalpot.inp',
+ inputpp=[['plot_num',1],['spin_component',s]],
+@@ -2831,7 +2830,7 @@ svn co --username anonymous
http://qeforge.qe-forge.org/svn/q-e/branches/espress
+ elif spin=='z':
+ s = 3
+ else:
+- raise ValueError, 'unknown spin component'
++ raise ValueError('unknown spin component')
+ if self.spinpol:
+ p = os.popen('grep "number of k points=" '+self.log+'|tail -1|tr
\'=\' \' \'', 'r')
+ nkp = int(p.readline().split()[4])
+@@ -2870,7 +2869,7 @@ svn co --username anonymous
http://qeforge.qe-forge.org/svn/q-e/branches/espress
+ elif spin=='z':
+ s = 3
+ else:
+- raise ValueError, 'unknown spin component'
++ raise ValueError('unknown spin component')
+ if self.spinpol:
+ p = os.popen('grep "number of k points=" '+self.log+'|tail -1|tr
\'=\' \' \'', 'r')
+ nkp = int(p.readline().split()[4])
+@@ -2947,7 +2946,7 @@ svn co --username anonymous
http://qeforge.qe-forge.org/svn/q-e/branches/espress
+ elif spin=='down' or spin==2:
+ s = 2
+ else:
+- raise ValueError, 'unknown spin component'
++ raise ValueError('unknown spin component')
+
+ inputpp=[['plot_num',10],['spin_component',s]]
+ efermi = self.get_fermi_level()
+@@ -2975,7 +2974,7 @@ svn co --username anonymous
http://qeforge.qe-forge.org/svn/q-e/branches/espress
+ elif spin=='down' or spin==2:
+ s = 2
+ else:
+- raise ValueError, 'unknown spin component'
++ raise ValueError('unknown spin component')
+
+ inputpp=[['plot_num',10],['spin_component',s]]
+ efermi = self.get_fermi_level()
+@@ -3050,7 +3049,7 @@ svn co --username anonymous
http://qeforge.qe-forge.org/svn/q-e/branches/espress
+ elif spin=='z':
+ s = 3
+ else:
+- raise ValueError, 'unknown spin component'
++ raise ValueError('unknown spin component')
+ p = self.run_ppx('noncollmag.inp',
+ inputpp=[['plot_num',13],['spin_component',s]],
+ piperead=True, parallel=False)
+@@ -3072,7 +3071,7 @@ svn co --username anonymous
http://qeforge.qe-forge.org/svn/q-e/branches/espress
+ elif spin=='z':
+ s = 3
+ else:
+- raise ValueError, 'unknown spin component'
++ raise ValueError('unknown spin component')
+ self.run_ppx('noncollmag.inp',
+ inputpp=[['plot_num',13],['spin_component',s]],
+ plot=[['fileout',self.topath(xsf)]],
+@@ -3091,7 +3090,7 @@ svn co --username anonymous
http://qeforge.qe-forge.org/svn/q-e/branches/espress
+ elif spin=='down' or spin==2:
+ s = 2
+ else:
+- raise ValueError, 'unknown spin component'
++ raise ValueError('unknown spin component')
+
+ p = self.run_ppx('aecharge.inp',
+ inputpp=[['plot_num',17],['spin_component',s]],
+@@ -3112,7 +3111,7 @@ svn co --username anonymous
http://qeforge.qe-forge.org/svn/q-e/branches/espress
+ elif spin=='down' or spin==2:
+ s = 2
+ else:
+- raise ValueError, 'unknown spin component'
++ raise ValueError('unknown spin component')
+
+ self.run_ppx('aecharge.inp',
+ inputpp=[['plot_num',17],['spin_component',s]],
+@@ -3261,7 +3260,7 @@ svn co --username anonymous
http://qeforge.qe-forge.org/svn/q-e/branches/espress
+ # if there's a dipole, we need to return 2 work functions - one for
either direction away from the slab
+ if self.dipole['status']:
+ eopreg = 0.025
+- if self.dipole.has_key('eopreg'):
++ if 'eopreg' in self.dipole:
+ eopreg = self.dipole['eopreg']
+ # we use cell_length*eopreg*2.5 here since the work functions
seem to converge at that distance rather than *1 or *2
+ vac_pos1 = (vacuum_pos - cell_length*eopreg*2.5) % cell_length
+@@ -3306,7 +3305,7 @@ svn co --username anonymous
http://qeforge.qe-forge.org/svn/q-e/branches/espress
+
+
+ def get_world(self):
+- from worldstub import world
++ from .worldstub import world
+ return world(site.nprocs)
+
+
+diff --git a/espsite.py b/espsite.py
+index 68df03a..1ab90f7 100644
+--- a/espsite.py
++++ b/espsite.py
+@@ -9,7 +9,7 @@ class config:
+ self.submitdir = '.'
+ self.batch = False
+ self.mpi_not_setup = True
+- if not os.environ.has_key('ESP_PSP_PATH'):
++ if 'ESP_PSP_PATH' not in os.environ:
+ os.environ['ESP_PSP_PATH'] = '.'
+
+ def do_perProcMpiExec(self, workdir, program):
+diff --git a/multiespresso.py b/multiespresso.py
+index 3be1d51..08b5daa 100644
+--- a/multiespresso.py
++++ b/multiespresso.py
+@@ -66,9 +66,9 @@ class multiespresso:
+ a = self.calculators[i].cerr.readline()
+ notdone |= (a!='' and a[:17]!='! total energy')
+ if a[:13]==' stopping':
+- raise RuntimeError, 'problem with calculator #%d'
% i
++ raise RuntimeError('problem with calculator #%d'
% i)
+ elif a[:20]==' convergence NOT':
+- raise RuntimeError, 'calculator #%d did not
converge' % i
++ raise RuntimeError('calculator #%d did not
converge' % i)
+ elif a[1:17]!=' total energy':
+ stderr.write(a)
+ else:
+@@ -85,7 +85,7 @@ class multiespresso:
+
+ def set_images(self, images):
+ if len(images)!=self.ncalc:
+- raise ValueError, 'number of images (%d) doesn\'t match number of
calculators (%d)' % (len(images),self.ncalc)
++ raise ValueError('number of images (%d) doesn\'t match number of
calculators (%d)' % (len(images),self.ncalc))
+ for i in range(self.ncalc):
+ images[i].set_calculator(self.calculators[i])
+ self.images = images
+diff --git a/subdirs.py b/subdirs.py
+index 5b24a87..081ff2c 100644
+--- a/subdirs.py
++++ b/subdirs.py
+@@ -64,7 +64,7 @@ def cleanup(tmp, scratch, removewf, removesave, calc, site):
+ os.chdir(tmp)
+ os.system(pernodeexec + ' rm -r '+scratch+' 2>/dev/null')
+ os.chdir(cdir)
+- if hasattr(site, 'mpdshutdown') and not
os.environ.has_key('QEASE_MPD_ISSHUTDOWN'):
++ if hasattr(site, 'mpdshutdown') and 'QEASE_MPD_ISSHUTDOWN' not in
os.environ:
+ os.environ['QEASE_MPD_ISSHUTDOWN'] = 'yes'
+ os.system(site.mpdshutdown)
+
+diff --git a/utils.py b/utils.py
+index d26c3d1..bbbf6c0 100644
+--- a/utils.py
++++ b/utils.py
+@@ -72,11 +72,11 @@ def convert_constraints(atoms):
+ elif isinstance(d, constraints.FixInternals.FixDihedral):
+ otherconstr.append("'torsional_angle' %d %d %d %d %s"
%
(d.indices[0]+1,d.indices[1]+1,d.indices[2]+1,d.indices[3]+1,num2str(np.arccos(d.angle)*180./np.pi)))
+ else:
+- raise NotImplementedError, 'constraint '+d.__name__+'
from FixInternals not implemented\n' \
+- 'consider ase-based relaxation with this
constraint instead'
++ raise NotImplementedError('constraint '+d.__name__+'
from FixInternals not implemented\n' \
++ 'consider ase-based relaxation with this
constraint instead')
+ else:
+- raise NotImplementedError, 'constraint '+c.__name__+' not
implemented\n' \
+- 'consider ase-based relaxation with this constraint
instead'
++ raise NotImplementedError('constraint '+c.__name__+' not
implemented\n' \
++ 'consider ase-based relaxation with this constraint
instead')
+ return forcefilter,otherconstr
+ else:
+ return [],[]
diff --git
a/dev-python/ase-espresso/files/ase-espresso-9999-espfilter-libexec.patch
b/dev-python/ase-espresso/files/ase-espresso-9999-espfilter-libexec.patch
new file mode 100644
index 0000000..3d4c85d
--- /dev/null
+++ b/dev-python/ase-espresso/files/ase-espresso-9999-espfilter-libexec.patch
@@ -0,0 +1,13 @@
+diff --git a/__init__.py b/__init__.py
+index 439a037..1cb8d45 100644
+--- a/__init__.py
++++ b/__init__.py
+@@ -1701,7 +1701,7 @@ svn co --username anonymous
http://qeforge.qe-forge.org/svn/q-e/branches/espress
+ if not self.proclist:
+ self.cinp, self.cout =
site.do_perProcMpiExec(self.scratch,'pw.x '+self.parflags+' -in pw.inp')
+ else:
+- self.cinp, self.cout, self.cerr =
site.do_perSpecProcMpiExec(self.mycpus,self.myncpus,self.scratch,'pw.x
'+self.parflags+' -in pw.inp|'+self.mypath+'/espfilter '+str(self.natoms)+'
'+self.log+'0')
++ self.cinp, self.cout, self.cerr =
site.do_perSpecProcMpiExec(self.mycpus,self.myncpus,self.scratch,'pw.x
'+self.parflags+' -in pw.inp|/usr/libexec/espfilter '+str(self.natoms)+'
'+self.log+'0')
+ else:
+ site.runonly_perProcMpiExec(self.scratch,' pw.x -in
pw.inp >>'+self.log)
+ os.system("sed s/occupations.*/occupations=\\'fixed\\',/
<"+self.localtmp+"/pw.inp | sed s/ELECTRONS/ELECTRONS\\\\n\ \
startingwfc=\\'file\\',\\\\n\ \ startingpot=\\'file\\',/ | sed
s/conv_thr.*/conv_thr="+num2str(self.conv_thr)+",/ | sed
s/tot_magnetization.*/tot_magnetization="+num2str(self.totmag)+",/
>"+self.localtmp+"/pw2.inp")
