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Input Writer #188

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merged 26 commits into from
Mar 12, 2021
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3c30091
Add Gaussian input writer
wilhadams Aug 19, 2020
75e0b53
Add write_input to api.py module
FarnazH Aug 19, 2020
41aa3eb
Test gaussian input writer using default template
FarnazH Aug 20, 2020
0ea6726
Test gaussian input writer using user template
FarnazH Aug 20, 2020
9e5b2e6
Add __all__ to inputs/gaussian.py module
FarnazH Aug 20, 2020
17d5c88
Fix pylint no-else-return and wrong-import-order
FarnazH Aug 20, 2020
2709a3e
Fix docstring & update default values
FarnazH Aug 20, 2020
7cef0c9
Add write_input function for orca
lmacaya Aug 22, 2020
c4d733e
Add tests for orca write_input
lmacaya Aug 22, 2020
27a2a61
Add template for orca write_input testing
lmacaya Aug 22, 2020
eb988c3
Add __init__.py for relative import
lmacaya Aug 22, 2020
2a9961a
Add default docstring to gaussian write_input for future decorator
lmacaya Aug 22, 2020
e4eb9b2
Use attr.asdict in Gaussian input writer
FarnazH Aug 24, 2020
713e410
Add expected test inputs to test/data/input_*.txt
FarnazH Aug 24, 2020
8319cf0
Remove empty lines & unsed import in test_inputs
FarnazH Aug 24, 2020
a87c0f2
Add recurse=False in orca module & remove test fix
FarnazH Aug 24, 2020
23442ef
Remove attrname argument of _select_input_module
FarnazH Aug 24, 2020
328f38b
Fix pylint wrong-import-order
FarnazH Aug 24, 2020
0891a63
Add header to __init__
lmacaya Sep 2, 2020
6027980
Add write_input decorator and minor fixes
lmacaya Sep 4, 2020
22233a4
Update docstrings in api.py
lmacaya Sep 4, 2020
6a97b0d
Add populate_fields func to common
lmacaya Sep 4, 2020
28c167c
Reformat gaussian write_input
lmacaya Sep 4, 2020
0f628f8
Reformat orca write_input
lmacaya Sep 4, 2020
2d32f4e
Merge branch 'master' into write_input
tovrstra Mar 12, 2021
5c68134
Fix minor issues and include input writer in docs
tovrstra Mar 12, 2021
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Add header to __init__
  • Loading branch information
lmacaya committed Sep 2, 2020
commit 0891a6332813ff42c92d5aad3af5d93e410e6f41
18 changes: 18 additions & 0 deletions iodata/inputs/__init__.py
Original file line number Diff line number Diff line change
@@ -0,0 +1,18 @@
# IODATA is an input and output module for quantum chemistry.
# Copyright (C) 2011-2019 The IODATA Development Team
#
# This file is part of IODATA.
#
# IODATA 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.
#
# IODATA 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 program; if not, see <https://www.gnu.org/licenses/>
# --