[gentoo-commits] dev/dev-zero:master commit in: dev-python/ase-espresso/files/, dev-python/ase-espresso/

[Tiziano Müller]

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")