diff --git a/src/msspec/__init__.py b/src/msspec/__init__.py
index acffe9f..5fa3547 100644
--- a/src/msspec/__init__.py
+++ b/src/msspec/__init__.py
@@ -1,4 +1,5 @@
#!/usr/bin/env python
+# coding: utf-8
#
# Copyright © 2016-2020 - Rennes Physics Institute
#
@@ -16,8 +17,8 @@
# along with this msspec. If not, see .
#
# Source file : src/msspec/__init__.py
-# Last modified: ven. 10 avril 2020 17:22:12
-# Committed by : "Sylvain Tricot "
+# Last modified: Mon, 27 Sep 2021 17:49:48 +0200
+# Committed by : sylvain tricot
import ase
diff --git a/src/msspec/calcio.py b/src/msspec/calcio.py
index d83dc74..eaba19e 100644
--- a/src/msspec/calcio.py
+++ b/src/msspec/calcio.py
@@ -1,5 +1,25 @@
+#!/usr/bin/env python
# coding: utf-8
-# vim: set et ts=4 sw=4 fdm=indent mouse=a cc=+1 tw=80:
+#
+# Copyright © 2016-2020 - Rennes Physics Institute
+#
+# This file is part of msspec.
+#
+# msspec is free software: you can redistribute it and/or modify
+# it under the terms of the GNU General Public License as published by
+# the Free Software Foundation, either version 3 of the License, or
+# (at your option) any later version.
+# msspec is distributed in the hope that it will be useful,
+# but WITHOUT ANY WARRANTY; without even the implied warranty of
+# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
+# GNU General Public License for more details.
+# You should have received a copy of the GNU General Public License
+# along with this msspec. If not, see .
+#
+# Source file : src/msspec/calcio.py
+# Last modified: Mon, 27 Sep 2021 17:49:48 +0200
+# Committed by : sylvain tricot
+
"""
Module calcio
@@ -910,7 +930,7 @@ class SpecIO(object):
if content != old_content:
with open(filename, 'w') as fd:
fd.write(content)
- LOGGER.debug(f"Writing Spec input file written in {filename}")
+ LOGGER.debug("Writing Spec input file written in {}".format(filename))
modified = True
return modified
@@ -1255,13 +1275,13 @@ class CompCurveIO(object):
data = []
for i in range(1, 13):
#data.append(np.loadtxt(prefix + f'{i:02d}' + '.txt')[-1])
- results = np.loadtxt(prefix + f'{i:02d}' + '.txt')
+ results = np.loadtxt(prefix + '{:02d}'.format(i) + '.txt')
results = results.reshape((-1, 2))
data.append(results[index,1])
suffix = 'ren'
exp = {'int': None, 'ren': None, 'chi': None, 'cdf': None}
exp_ren = np.loadtxt(os.path.join('exp', 'div',
- f'experiment_{suffix}.txt'))
+ 'experiment_{}.txt'.format(suffix)))
calc_ren = np.loadtxt(os.path.join('calc', 'div',
- f'calculation{index:d}_{suffix}.txt'))
+ 'calculation{:d}_{}.txt'.format(index,suffix)))
return data, exp_ren, calc_ren
diff --git a/src/msspec/calculator.py b/src/msspec/calculator.py
index d5ba42c..9f9ef2b 100644
--- a/src/msspec/calculator.py
+++ b/src/msspec/calculator.py
@@ -1,4 +1,5 @@
#!/usr/bin/env python
+# coding: utf-8
#
# Copyright © 2016-2020 - Rennes Physics Institute
#
@@ -16,8 +17,8 @@
# along with this msspec. If not, see .
#
# Source file : src/msspec/calculator.py
-# Last modified: ven. 10 avril 2020 17:19:24
-# Committed by : "Sylvain Tricot "
+# Last modified: Mon, 27 Sep 2021 17:49:48 +0200
+# Committed by : sylvain tricot
"""
@@ -1122,7 +1123,7 @@ class RFACTOR(object):
for i in range(noif):
X, Y = args[2*i], args[2*i+1]
fname = os.path.join('calc',
- f'calculation{self.stack_count:d}.txt')
+ 'calculation{:d}.txt'.format(self.stack_count))
# And save to the working space
np.savetxt(fname, np.transpose([X, Y]))
self.stack_count += 1
@@ -1130,7 +1131,7 @@ class RFACTOR(object):
# Update the list of input calculation files
self._params.calc_filename = []
for i in range(self.stack_count):
- fname = os.path.join('calc', f'calculation{i:d}.txt')
+ fname = os.path.join('calc', 'calculation{:d}.txt'.format(i))
self._params.calc_filename.append(fname)
# Write the input file
@@ -1225,23 +1226,23 @@ class RFACTOR(object):
dset_values.x, dset_values.yref = exp_data.T
# Append the calculated values
ycalc = calc_data[:,1]
- dset_values.add_columns(**{f"calc{i:d}": ycalc})
- dset_rfc.add_columns(**{f'variable_set{i:d}': rfc})
+ dset_values.add_columns(**{"calc{:d}".format(i): ycalc})
+ dset_rfc.add_columns(**{'variable_set{:d}'.format(i): rfc})
# Plot the curves
view_values.select('x', 'yref', legend='Reference values')
title = ''
for k,v in self.best_values.items():
- title += f'{k}={v} '
- view_values.select('x', f"calc{self.index:d}",
+ title += '{}={} '.format(k, v)
+ view_values.select('x', "calc{:d}".format(self.index),
legend="Best calculated values")
view_values.set_plot_options(title=title)
view_results.select('counts')
for i in range(self.stack_count):
- view_rfc.select('rfactor_number', f'variable_set{i:d}',
- legend=f"variables set #{i:d}")
+ view_rfc.select('rfactor_number', 'variable_set{:d}'.format(i),
+ legend="variables set #{:d}".format(i))
# Save the parameters
for p in self.get_parameters():
bundle = {'group': str(p.group),
diff --git a/src/msspec/cli.py b/src/msspec/cli.py
index a51d78c..56855b1 100644
--- a/src/msspec/cli.py
+++ b/src/msspec/cli.py
@@ -1,4 +1,5 @@
#!/usr/bin/env python
+# coding: utf-8
#
# Copyright © 2016-2020 - Rennes Physics Institute
#
@@ -18,8 +19,8 @@
# along with msspec. If not, see .
#
# Source file : src/msspec/cli.py
-# Last modified: jeu. 04 juin 2020 16:54:12
-# Committed by : "Sylvain Tricot "
+# Last modified: Mon, 27 Sep 2021 17:49:48 +0200
+# Committed by : sylvain tricot
import sys
diff --git a/src/msspec/create_tests_results.py b/src/msspec/create_tests_results.py
index f0996d9..5af662b 100644
--- a/src/msspec/create_tests_results.py
+++ b/src/msspec/create_tests_results.py
@@ -1,4 +1,5 @@
#!/usr/bin/env python
+# coding: utf-8
#
# Copyright © 2016-2020 - Rennes Physics Institute
#
@@ -18,8 +19,8 @@
# along with this msspec. If not, see .
#
# Source file : src/msspec/create_tests_results.py
-# Last modified: ven. 10 avril 2020 17:29:16
-# Committed by : "Sylvain Tricot "
+# Last modified: Mon, 27 Sep 2021 17:49:48 +0200
+# Committed by : sylvain tricot
from msspec.tests import create_tests_results
diff --git a/src/msspec/data/__init__.py b/src/msspec/data/__init__.py
index b96b7ca..691ec75 100644
--- a/src/msspec/data/__init__.py
+++ b/src/msspec/data/__init__.py
@@ -1,5 +1,24 @@
-# -*- encoding: utf-8 -*-
-# vim: set fdm=indent ts=4 sw=4 sts=4 et ai tw=80 cc=+0 mouse=a nu : #
+#!/usr/bin/env python
+# coding: utf-8
+#
+# Copyright © 2016-2020 - Rennes Physics Institute
+#
+# This file is part of msspec.
+#
+# msspec is free software: you can redistribute it and/or modify
+# it under the terms of the GNU General Public License as published by
+# the Free Software Foundation, either version 3 of the License, or
+# (at your option) any later version.
+# msspec is distributed in the hope that it will be useful,
+# but WITHOUT ANY WARRANTY; without even the implied warranty of
+# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
+# GNU General Public License for more details.
+# You should have received a copy of the GNU General Public License
+# along with this msspec. If not, see .
+#
+# Source file : src/msspec/data/__init__.py
+# Last modified: Mon, 27 Sep 2021 17:49:48 +0200
+# Committed by : sylvain tricot
from .electron_be import electron_be
diff --git a/src/msspec/data/electron_be.py b/src/msspec/data/electron_be.py
index 9709090..d6c428a 100644
--- a/src/msspec/data/electron_be.py
+++ b/src/msspec/data/electron_be.py
@@ -1,4 +1,24 @@
+#!/usr/bin/env python
# coding: utf-8
+#
+# Copyright © 2016-2020 - Rennes Physics Institute
+#
+# This file is part of msspec.
+#
+# msspec is free software: you can redistribute it and/or modify
+# it under the terms of the GNU General Public License as published by
+# the Free Software Foundation, either version 3 of the License, or
+# (at your option) any later version.
+# msspec is distributed in the hope that it will be useful,
+# but WITHOUT ANY WARRANTY; without even the implied warranty of
+# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
+# GNU General Public License for more details.
+# You should have received a copy of the GNU General Public License
+# along with this msspec. If not, see .
+#
+# Source file : src/msspec/data/electron_be.py
+# Last modified: Mon, 27 Sep 2021 17:49:48 +0200
+# Committed by : sylvain tricot
"""
Module electron_be
diff --git a/src/msspec/iodata.py b/src/msspec/iodata.py
index cd2a41c..dde6b81 100644
--- a/src/msspec/iodata.py
+++ b/src/msspec/iodata.py
@@ -1,4 +1,5 @@
#!/usr/bin/env python
+# coding: utf-8
#
# Copyright © 2016-2020 - Rennes Physics Institute
#
@@ -16,8 +17,8 @@
# along with this msspec. If not, see .
#
# Source file : src/msspec/iodata.py
-# Last modified: ven. 10 avril 2020 17:23:11
-# Committed by : "Sylvain Tricot "
+# Last modified: Mon, 27 Sep 2021 17:49:48 +0200
+# Committed by : sylvain tricot
"""
@@ -442,24 +443,24 @@ class DataSet(object):
for k, v in parameters.items():
if k == 'Cluster':
continue
- s += f"# {k}:\n"
+ s += "# {}:\n".format(k)
if not(isinstance(v, list)):
v = [v,]
for p in v:
- s += f"# {p['name']} = {p['value']} {p['unit']}\n"
+ s += "# {} = {} {}\n".format(p['name'], p['value'], p['unit'])
return s
colnames = self.columns()
with open(filename, mode) as fd:
# write the date and time of export
now = datetime.now()
- fd.write(f"# Data exported on {now}\n")
+ fd.write("# Data exported on {}\n".format(now))
fd.write(rule)
# Append notes
fd.write("# NOTES:\n")
for line in self.notes.split('\n'):
- fd.write(f"# {line}\n")
+ fd.write("# {}\n".format(line))
fd.write(rule)
# Append parameters
diff --git a/src/msspec/iodata_gi.py b/src/msspec/iodata_gi.py
index 4eb0e91..1742f47 100644
--- a/src/msspec/iodata_gi.py
+++ b/src/msspec/iodata_gi.py
@@ -1,4 +1,5 @@
#!/usr/bin/env python
+# coding: utf-8
#
# Copyright © 2016-2020 - Rennes Physics Institute
#
@@ -15,9 +16,9 @@
# You should have received a copy of the GNU General Public License
# along with this msspec. If not, see .
#
-# Source file : src/msspec/iodata.py
-# Last modified: ven. 10 avril 2020 17:23:11
-# Committed by : "Sylvain Tricot "
+# Source file : src/msspec/iodata_gi.py
+# Last modified: Mon, 27 Sep 2021 17:49:48 +0200
+# Committed by : sylvain tricot
"""
@@ -491,24 +492,24 @@ class DataSet(object):
for k, v in parameters.items():
if k == 'Cluster':
continue
- s += f"# {k}:\n"
+ s += "# {}:\n".format(k)
if not(isinstance(v, list)):
v = [v,]
for p in v:
- s += f"# {p['name']} = {p['value']} {p['unit']}\n"
+ s += "# {} = {} {}\n".format(p['name'], p['value'], p['unit'])
return s
colnames = self.columns()
with open(filename, mode) as fd:
# write the date and time of export
now = datetime.now()
- fd.write(f"# Data exported on {now}\n")
+ fd.write("# Data exported on {}\n".format(now))
fd.write(rule)
# Append notes
fd.write("# NOTES:\n")
for line in self.notes.split('\n'):
- fd.write(f"# {line}\n")
+ fd.write("# {}\n".format(line))
fd.write(rule)
# Append parameters
diff --git a/src/msspec/iodata_wx.py b/src/msspec/iodata_wx.py
index bc1c5b0..861fff9 100644
--- a/src/msspec/iodata_wx.py
+++ b/src/msspec/iodata_wx.py
@@ -1,4 +1,5 @@
#!/usr/bin/env python
+# coding: utf-8
#
# Copyright © 2016-2020 - Rennes Physics Institute
#
@@ -15,9 +16,9 @@
# You should have received a copy of the GNU General Public License
# along with this msspec. If not, see .
#
-# Source file : src/msspec/iodata.py
-# Last modified: ven. 10 avril 2020 17:23:11
-# Committed by : "Sylvain Tricot "
+# Source file : src/msspec/iodata_wx.py
+# Last modified: Mon, 27 Sep 2021 17:49:48 +0200
+# Committed by : sylvain tricot
"""
@@ -437,24 +438,24 @@ class DataSet(object):
for k, v in parameters.items():
if k == 'Cluster':
continue
- s += f"# {k}:\n"
+ s += "# {}:\n".format(k)
if not(isinstance(v, list)):
v = [v,]
for p in v:
- s += f"# {p['name']} = {p['value']} {p['unit']}\n"
+ s += "# {} = {} {}\n".format(p['name'], p['value'], p['unit'])
return s
colnames = self.columns()
with open(filename, mode) as fd:
# write the date and time of export
now = datetime.now()
- fd.write(f"# Data exported on {now}\n")
+ fd.write("# Data exported on {}\n".format(now))
fd.write(rule)
# Append notes
fd.write("# NOTES:\n")
for line in self.notes.split('\n'):
- fd.write(f"# {line}\n")
+ fd.write("# {}\n".format(line))
fd.write(rule)
# Append parameters
diff --git a/src/msspec/looper.py b/src/msspec/looper.py
index 718fbe8..0dbfdc4 100644
--- a/src/msspec/looper.py
+++ b/src/msspec/looper.py
@@ -1,6 +1,24 @@
-# coding: utf8
-# -*- encoding: future_fstrings -*-
-# vim: set et sw=4 ts=4 nu tw=79 cc=+1:
+#!/usr/bin/env python
+# coding: utf-8
+#
+# Copyright © 2016-2020 - Rennes Physics Institute
+#
+# This file is part of msspec.
+#
+# msspec is free software: you can redistribute it and/or modify
+# it under the terms of the GNU General Public License as published by
+# the Free Software Foundation, either version 3 of the License, or
+# (at your option) any later version.
+# msspec is distributed in the hope that it will be useful,
+# but WITHOUT ANY WARRANTY; without even the implied warranty of
+# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
+# GNU General Public License for more details.
+# You should have received a copy of the GNU General Public License
+# along with this msspec. If not, see .
+#
+# Source file : src/msspec/looper.py
+# Last modified: Mon, 27 Sep 2021 17:49:48 +0200
+# Committed by : sylvain tricot
from collections import OrderedDict
from functools import partial
@@ -21,7 +39,7 @@ class Variable:
self.doc = doc
def __repr__(self):
- return f""
+ return "".format(self.name)
class Sweep:
def __init__(self, key, comments="", unit=None,
diff --git a/src/msspec/misc.py b/src/msspec/misc.py
index 02786a9..e0d5db7 100644
--- a/src/msspec/misc.py
+++ b/src/msspec/misc.py
@@ -1,4 +1,5 @@
#!/usr/bin/env python
+# coding: utf-8
#
# Copyright © 2016-2020 - Rennes Physics Institute
#
@@ -18,8 +19,8 @@
# along with this msspec. If not, see .
#
# Source file : src/msspec/misc.py
-# Last modified: ven. 10 avril 2020 17:30:42
-# Committed by : "Sylvain Tricot "
+# Last modified: Mon, 27 Sep 2021 17:49:48 +0200
+# Committed by : sylvain tricot
"""
diff --git a/src/msspec/parameters.py b/src/msspec/parameters.py
index 493a279..51a3817 100644
--- a/src/msspec/parameters.py
+++ b/src/msspec/parameters.py
@@ -1,4 +1,5 @@
#!/usr/bin/env python
+# coding: utf-8
#
# Copyright © 2016-2020 - Rennes Physics Institute
#
@@ -18,8 +19,8 @@
# along with this msspec. If not, see .
#
# Source file : src/msspec/parameters.py
-# Last modified: ven. 10 avril 2020 17:31:50
-# Committed by : "Sylvain Tricot "
+# Last modified: Mon, 27 Sep 2021 17:49:48 +0200
+# Committed by : sylvain tricot
"""
@@ -2012,20 +2013,20 @@ class CompCurveGeneralParameters(BaseParameters):
value = p.allowed_values.index(p.value)
self.compcurve_parameters.general_norm = value
LOGGER.info("Curve Comparison: Normalization mode set to "
- f"\"{p.value}\"")
+ "\"{}\"".format(p.value))
def bind_rescale(self, p):
self.compcurve_parameters.general_iscale = int(p.value)
state = "deactivated"
if p.value:
state = "activated"
- LOGGER.info(f"Curve Comparison: Rescaling of data {state}")
+ LOGGER.info("Curve Comparison: Rescaling of data {}".format(state))
def bind_function(self, p):
value = p.allowed_values.index(p.value)
self.compcurve_parameters.general_icur = value
LOGGER.info("Curve Comparison: Type of data used for comparison "
- f"set to \"{p.value}\"")
+ "set to \"{}\"".format(p.value))
diff --git a/src/msspec/tests.py b/src/msspec/tests.py
index 50246ae..8d76713 100644
--- a/src/msspec/tests.py
+++ b/src/msspec/tests.py
@@ -1,4 +1,5 @@
#!/usr/bin/env python
+# coding: utf-8
#
# Copyright © 2016-2020 - Rennes Physics Institute
#
@@ -16,8 +17,8 @@
# along with this msspec. If not, see .
#
# Source file : src/msspec/tests.py
-# Last modified: ven. 10 avril 2020 17:33:28
-# Committed by : "Sylvain Tricot "
+# Last modified: Mon, 27 Sep 2021 17:49:48 +0200
+# Committed by : sylvain tricot
import os
diff --git a/src/msspec/utils.py b/src/msspec/utils.py
index 1dee866..1355e11 100644
--- a/src/msspec/utils.py
+++ b/src/msspec/utils.py
@@ -1,4 +1,5 @@
#!/usr/bin/env python
+# coding: utf-8
#
# Copyright © 2016-2020 - Rennes Physics Institute
#
@@ -18,8 +19,8 @@
# along with this msspec. If not, see .
#
# Source file : src/msspec/utils.py
-# Last modified: ven. 10 avril 2020 15:49:35
-# Committed by : "Sylvain Tricot "
+# Last modified: Mon, 27 Sep 2021 17:49:48 +0200
+# Committed by : sylvain tricot
"""
@@ -66,7 +67,7 @@ class ForeignPotential(object):
self.phagen_data = {'types': []}
def write(self, filename, prototypical_atoms):
- LOGGER.debug(f"Writing Phagen input potential file: {filename}")
+ LOGGER.debug("Writing Phagen input potential file: {}".format(filename))
def DEPRECATEDappend_atom_potential(atom):
Z = atom.number
@@ -77,8 +78,8 @@ class ForeignPotential(object):
itypes.append(i)
# Check now that we have only one type in the list
# otherwise we do not know yet how to deal with this.
- assert len(itypes) > 0, f"Cannot find the data for atom with Z={Z}"
- assert len(itypes) == 1, f"Too many datasets for atom with Z={Z}"
+ assert len(itypes) > 0, "Cannot find the data for atom with Z={}".format(Z)
+ assert len(itypes) == 1, "Too many datasets for atom with Z={}".format(Z)
# So far so good, let's write the block
t = self.phagen_data['types'][itypes[0]]
s = "{:<7d}{:<10d}{:1.4f}\n".format(
@@ -91,7 +92,7 @@ class ForeignPotential(object):
def append_atom_potential(atom):
line_fmt = "{:+1.8e} " * 4 + "\n"
atom_type = atom.get('atom_type')
- assert atom_type != None, f"Unable get the atom type!"
+ assert atom_type != None, "Unable get the atom type!"
for t in self.phagen_data['types']:
if t['atom_type'] == atom_type:
s = "{:<7d}{:<10d}{:1.4f}\n".format(
@@ -134,7 +135,7 @@ class SPRKKRPotential(ForeignPotential):
self.potfile = potfile
self.load_sprkkr_atom_types()
for f in exported_files:
- LOGGER.info(f"Loading file {f}...")
+ LOGGER.info("Loading file {}...".format(f))
# get the IT from the filename
m=re.match('SPRKKR-IT_(?P\d+)-PHAGEN.*', os.path.basename(f))
it = int(m.group('IT'))
@@ -188,7 +189,7 @@ class SPRKKRPotential(ForeignPotential):
return data
# load info in *.pot file
- LOGGER.info(f"Loading SPRKKR *.pot file {self.potfile}...")
+ LOGGER.info("Loading SPRKKR *.pot file {}...".format(self.potfile))
with open(self.potfile, 'r') as fd:
content = fd.read()
@@ -229,7 +230,7 @@ class SPRKKRPotential(ForeignPotential):
IT = occupation['ITOQ']
atom = self.atoms[i]
atom.set('atom_type', IT)
- LOGGER.debug(f"Site #{IQ} is type #{IT}, atom {atom}")
+ LOGGER.debug("Site #{} is type #{}, atom {}".format(IQ, IT, atom))
diff --git a/src/msspec/version.py b/src/msspec/version.py
index 0dd57e8..05f004a 100644
--- a/src/msspec/version.py
+++ b/src/msspec/version.py
@@ -1,4 +1,5 @@
#!/usr/bin/env python
+# coding: utf-8
#
# Copyright © 2016-2020 - Rennes Physics Institute
#
@@ -16,8 +17,8 @@
# along with this msspec. If not, see .
#
# Source file : src/msspec/version.py
-# Last modified: ven. 10 avril 2020 17:34:38
-# Committed by : "Sylvain Tricot "
+# Last modified: Mon, 27 Sep 2021 17:49:48 +0200
+# Committed by : sylvain tricot
import os
diff --git a/src/options.mk b/src/options.mk
index ec1a2ad..2ef0e2e 100644
--- a/src/options.mk
+++ b/src/options.mk
@@ -1,6 +1,6 @@
PYTHON = python
PYMAJ = 3
-PYMIN = 6
+PYMIN = 5
FC = gfortran
F2PY = f2py3 --f77exec=$(FC) --f90exec=$(FC)