def test_template_replace():
# default 'dct' mode
templ_txt = "%(foo)i %(bar)s"
rules = {'foo': 1, 'bar': 'lala'}
tgt_txt = template_replace(templ_txt, rules, mode='dct')
assert tgt_txt == "1 lala"
# 'txt' mode, not default, but actually more often used b/c placeholders
# are much simpler (no type formatting string, just convert values with
# str() or pass in string-only values in `rules`).
templ_txt = "XXXFOO XXXBAR"
rules = {'XXXFOO': 1, 'XXXBAR': 'lala'}
tgt_txt = template_replace(templ_txt, rules, mode='txt', conv=True)
assert tgt_txt == "1 lala"
# string-only is required, note that conv=False
templ_txt = "XXXFOO"
rules = {'XXXFOO': str(1)}
tgt_txt = template_replace(templ_txt, rules, mode='txt', conv=False)
assert tgt_txt == "1"
# warn but pass not found placeholders in `rules`
templ_txt = "XXXFOO XXXBAR"
rules = {'XXXFOO': 1, 'XXXBAR': 'lala', 'XXXBAZ': 3}
tgt_txt = template_replace(templ_txt, rules, mode='txt', conv=True)
assert tgt_txt == "1 lala"
# warn but do duplicate placeholders
templ_txt = "XXXFOO XXXBAR XXXBAR"
rules = {'XXXFOO': 1, 'XXXBAR': 'lala'}
tgt_txt = template_replace(templ_txt, rules, mode='txt', conv=True)
assert tgt_txt == "1 lala lala"
def test_dict():
# default 'dct' mode
templ_txt = "%(foo)i %(bar)s"
rules = {'foo': 1, 'bar': 'lala'}
ref_txt = "1 lala"
tgt_txt = template_replace(templ_txt, rules, mode='dct')
assert tgt_txt == ref_txt, ("ref_txt={} "
"tgt_txt={}".format(ref_txt, tgt_txt))
def test_mode_txt_conv_true_warn_more_placeholders():
# warn but do duplicate placeholders
templ_txt = "XXXFOO XXXBAR XXXBAR"
rules = {'XXXFOO': 1, 'XXXBAR': 'lala'}
tgt_txt = template_replace(templ_txt, rules, mode='txt', conv=True)
ref_txt = "1 lala lala"
assert tgt_txt == ref_txt, ("ref_txt={} "
"tgt_txt={}".format(ref_txt, tgt_txt))
def test_mode_txt_conv_true_warn_more_rules():
# warn but pass not found placeholders in `rules`
templ_txt = "XXXFOO XXXBAR"
rules = {'XXXFOO': 1, 'XXXBAR': 'lala', 'XXXBAZ': 3}
tgt_txt = template_replace(templ_txt, rules, mode='txt', conv=True)
ref_txt = "1 lala"
assert tgt_txt == ref_txt, ("ref_txt={} "
"tgt_txt={}".format(ref_txt, tgt_txt))
def test_mode_txt_conv_true_single():
# string-only is required, note that conv=False
templ_txt = "XXXFOO"
rules = {'XXXFOO': str(1)}
tgt_txt = template_replace(templ_txt, rules, mode='txt', conv=False)
ref_txt = "1"
assert tgt_txt == ref_txt, ("ref_txt={} "
"tgt_txt={}".format(ref_txt, tgt_txt))
def test_mode_txt_conv_true():
# 'txt' mode, not default, but actually more often used b/c placeholders
# are much simpler (no type formatting string, just convert values with
# str() or pass in string-only values in `rules`).
templ_txt = "XXXFOO XXXBAR"
rules = {'XXXFOO': 1, 'XXXBAR': 'lala'}
tgt_txt = template_replace(templ_txt, rules, mode='txt', conv=True)
ref_txt = "1 lala"
assert tgt_txt == ref_txt, ("ref_txt={} "
"tgt_txt={}".format(ref_txt, tgt_txt))
def write(self, dct, calc_dir='calc', mode='dct'):
"""Write file self.filename (e.g. calc/0/pw.in) by replacing
placeholders in the template (e.g. calc.templ/pw.in).
Parameters
----------
dct : dict
key-value pairs, dct.keys() are converted to placeholders with
self.func()
calc_dir : str
the dir where to write the target file to
mode : str, {'dct', 'sql'}
| mode='dct': replacement values are dct[<key>]
| mode='sql': replacement values are dct[<key>].fileval and every
| dct[<key>] is an SQLEntry instance
"""
assert mode in ['dct', 'sql'], ("Wrong 'mode' kwarg, use 'dct' "
"or 'sql'")
# copy_only : bypass reading the file and passing the text thru the
# replacement machinery and getting the text back, unchanged. While
# this works, it is slower and useless.
if self.keys == []:
_keys = None
txt = None
copy_only = True
else:
if self.keys is None:
_keys = dct.iterkeys()
warn_not_found = False
else:
_keys = self.keys
warn_not_found = True
if self.txt is None:
txt = common.file_read(self.filename)
else:
txt = self.txt
copy_only = False
tgt = pj(calc_dir, self.basename)
verbose("write: %s" %tgt)
if copy_only:
verbose("write: ignoring input, just copying file to %s"
%(self.filename, tgt))
shutil.copy(self.filename, tgt)
else:
rules = {}
for key in _keys:
if mode == 'dct':
rules[self.func(key)] = dct[key]
elif mode == 'sql':
# dct = sql_record, a list of SQLEntry's
rules[self.func(key)] = dct[key].fileval
else:
raise StandardError("'mode' must be wrong")
new_txt = common.template_replace(txt,
rules,
mode='txt',
conv=True,
warn_not_found=warn_not_found,
warn_mult_found=False,
disp=False)
common.file_write(tgt, new_txt)
flfrq='XXXFNFREQ'
/
XXXNKS
XXXKS
"""
matdyn_in_fn = 'matdyn.disp.in'
matdyn_freq_fn = 'matdyn.freq.disp'
mass_str = '\n'.join("amass(%i)=%e" %(ii+1,m) for ii,m in \
enumerate(st.mass_unique))
rules = {'XXXNKS': ks_path.shape[0],
'XXXKS': common.str_arr(ks_path),
'XXXMASS': mass_str,
'XXXFNFREQ': matdyn_freq_fn,
}
txt = common.template_replace(templ_txt,
rules,
conv=True,
mode='txt')
common.file_write(matdyn_in_fn, txt)
common.system("gunzip q2r.fc.gz; matdyn.x < %s; gzip q2r.fc" %matdyn_in_fn)
# parse matdyn output and plot
# define special points path, used in plot_dis() to plot lines at special
# points and make x-labels
sp = kpath.SpecialPointsPath(ks=sp_points, ks_frac=sp_points_frac,
symbols=sp_symbols)
# QE 4.x, 5.x
ks, freqs = pwscf.read_matdyn_freq(matdyn_freq_fn)
fig,ax = kpath.plot_dis(kpath.get_path_norm(ks_path), freqs, sp, marker='', ls='-', color='k')
flfrq='XXXFNFREQ'
/
XXXNKS
XXXKS
"""
matdyn_in_fn = 'matdyn.disp.in'
matdyn_freq_fn = 'matdyn.freq.disp'
mass_str = '\n'.join("amass(%i)=%e" %(ii+1,m) for ii,m in \
enumerate(st.mass_unique))
rules = {
'XXXNKS': ks_path.shape[0],
'XXXKS': common.str_arr(ks_path),
'XXXMASS': mass_str,
'XXXFNFREQ': matdyn_freq_fn,
}
txt = common.template_replace(templ_txt, rules, conv=True, mode='txt')
common.file_write(matdyn_in_fn, txt)
common.system("gunzip q2r.fc.gz; matdyn.x < %s; gzip q2r.fc" % matdyn_in_fn)
# parse matdyn output and plot
# define special points path, used in plot_dis() to plot lines at special
# points and make x-labels
sp = kpath.SpecialPointsPath(ks=sp_points,
ks_frac=sp_points_frac,
symbols=sp_symbols)
# QE 4.x, 5.x
ks, freqs = pwscf.read_matdyn_freq(matdyn_freq_fn)
fig, ax = kpath.plot_dis(kpath.get_path_norm(ks_path),
freqs,
def write(self, dct, calc_dir='calc', mode='dct'):
"""Write file self.filename (e.g. calc/0/pw.in) by replacing
placeholders in the template (e.g. calc.templ/pw.in).
Parameters
----------
dct : dict
key-value pairs, dct.keys() are converted to placeholders with
self.func()
calc_dir : str
the dir where to write the target file to
mode : str, {'dct', 'sql'}
| mode='dct': replacement values are dct[<key>]
| mode='sql': replacement values are dct[<key>].fileval and every
| dct[<key>] is an SQLEntry instance
"""
assert mode in ['dct', 'sql'], ("Wrong 'mode' kwarg, use 'dct' "
"or 'sql'")
# copy_only : bypass reading the file and passing the text thru the
# replacement machinery and getting the text back, unchanged. While
# this works, it is slower and useless.
if self.keys == []:
_keys = None
txt = None
copy_only = True
else:
if self.keys is None:
_keys = dct.keys()
warn_not_found = False
else:
_keys = self.keys
warn_not_found = True
if self.txt is None:
txt = common.file_read(self.filename)
else:
txt = self.txt
copy_only = False
tgt = pj(calc_dir, self.basename)
verbose("write: %s" % tgt)
if copy_only:
verbose("write: ignoring input, just copying file to %s" %
(self.filename, tgt))
shutil.copy(self.filename, tgt)
else:
rules = {}
for key in _keys:
if mode == 'dct':
rules[self.func(key)] = dct[key]
elif mode == 'sql':
# dct = sql_record, a list of SQLEntry's
rules[self.func(key)] = dct[key].fileval
else:
raise Exception("'mode' must be wrong")
new_txt = common.template_replace(txt,
rules,
mode='txt',
conv=True,
warn_not_found=warn_not_found,
warn_mult_found=False,
disp=False)
common.file_write(tgt, new_txt)
