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Yusuf Hamied Department of Chemistry
Hunter Group
SSIPtools
SSIMPLEapps
phasecalculator
Commits
8c935f80
Commit
8c935f80
authored
5 years ago
by
Mark Driver
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doc update and change kwarg name to avoid clash with other arg.
parent
43f7e4fa
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phasecalculator/io/phasetransferxmlcreator.py
+4
-4
4 additions, 4 deletions
phasecalculator/io/phasetransferxmlcreator.py
with
4 additions
and
4 deletions
phasecalculator/io/phasetransferxmlcreator.py
+
4
−
4
View file @
8c935f80
...
...
@@ -40,7 +40,7 @@ def create_solvent_file(mole_fraction_dict_list, solvent_filename, **kwargs):
create.
solvent_filename : str
Solvent XML output filename.
solvent_filename : str, optional
solvent_
info_
filename : str, optional
Filename for file containing solvent information. Defaults to file in
phasexmlcreator module.
ssip_filename_list : list of str, optional
...
...
@@ -70,7 +70,7 @@ def create_phase_file(mole_fraction_dict_list_by_temp, phase_filename, **kwargs)
information with dictionaries containing value and unit.
phase_filename : str
Phase XML output filename.
solvent_filename : str, optional
solvent_
info_
filename : str, optional
Filename for file containing solvent information. Defaults to file in
phasexmlcreator module.
ssip_filename_list : list of str, optional
...
...
@@ -139,7 +139,7 @@ def generate_solv_info_list(mole_fraction_dict_list, **kwargs):
mole_fraction_dict_list : list of dicts
List of dictionaries of name: mole fraction pairs per phase/solvent to
create.
solvent_filename : str, optional
solvent_
info_
filename : str, optional
Filename for file containing solvent information. Defaults to file in
phasexmlcreator module.
ssip_filename_list : list of str, optional
...
...
@@ -156,7 +156,7 @@ def generate_solv_info_list(mole_fraction_dict_list, **kwargs):
compositions.
"""
solvent_filename
=
kwargs
.
get
(
"
solvent_filename
"
,
multiassem
.
solvconcreader
.
DEFAULT_SOLVENT_INFORMATION_FILE
)
solvent_filename
=
kwargs
.
get
(
"
solvent_
info_
filename
"
,
multiassem
.
solvconcreader
.
DEFAULT_SOLVENT_INFORMATION_FILE
)
ssip_filename_list
=
kwargs
.
get
(
"
ssip_filename_list
"
,
pureinfo
.
get_ssip_file_dict
().
values
())
name_inchikey_map
=
kwargs
.
get
(
"
name_inchikey_map
"
,
pureinfo
.
get_name_inchikey_mapping
())
return
multiassem
.
generate_solv_info_from_files
(
mole_fraction_dict_list
,
solvent_filename
,
ssip_filename_list
,
name_inchikey_map
)
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