add option to ignore convergence check for vasp/contcar#355
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wanghan-iapcm merged 34 commits intodeepmodeling:develfrom Sep 7, 2022
panxiang126:devel
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add option to ignore convergence check for vasp/contcar#355wanghan-iapcm merged 34 commits intodeepmodeling:develfrom panxiang126:devel
vasp/contcar#355wanghan-iapcm merged 34 commits intodeepmodeling:develfrom
panxiang126:devel
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Signed-off-by: Pan Xiang <panxiang126@gmail.com>
Signed-off-by: Pan Xiang <panxiang126@gmail.com>
Signed-off-by: Pan Xiang <panxiang126@gmail.com>
Signed-off-by: Pan Xiang <panxiang126@gmail.com>
Signed-off-by: Pan Xiang <panxiang126@gmail.com>
Signed-off-by: Pan Xiang <panxiang126@gmail.com>
Signed-off-by: Pan Xiang <panxiang126@gmail.com>
Signed-off-by: Pan Xiang <panxiang126@gmail.com>
Signed-off-by: Pan Xiang <panxiang126@gmail.com>
Signed-off-by: Pan Xiang <panxiang126@gmail.com>
Signed-off-by: Pan Xiang <panxiang126@gmail.com>
Signed-off-by: Pan Xiang <panxiang126@gmail.com>
Signed-off-by: Pan Xiang <panxiang126@gmail.com>
Contributor
Author
|
Similar changes have been made to |
Signed-off-by: Pan Xiang <panxiang126@gmail.com>
Contributor
|
Please solve the issues in the UTs. |
Signed-off-by: Pan Xiang <panxiang126@gmail.com>
Signed-off-by: Pan Xiang <panxiang126@gmail.com>
Codecov Report
@@ Coverage Diff @@
## devel #355 +/- ##
==========================================
- Coverage 82.18% 82.16% -0.03%
==========================================
Files 66 66
Lines 5798 5819 +21
==========================================
+ Hits 4765 4781 +16
- Misses 1033 1038 +5
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Signed-off-by: Pan Xiang <panxiang126@gmail.com>
Signed-off-by: Pan Xiang <panxiang126@gmail.com>
njzjz
reviewed
Sep 5, 2022
dpdata/plugins/fhi_aims.py
Outdated
Comment on lines
+8
to
+9
| if "converge" not in kwargs.keys(): | ||
| kwargs["converge"] = True |
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This should use dict.setdefault or be directly written into the method definition line.
Signed-off-by: Pan Xiang <panxiang126@gmail.com>
Signed-off-by: Pan Xiang <panxiang126@gmail.com>
Signed-off-by: Pan Xiang <panxiang126@gmail.com>
Signed-off-by: Pan Xiang <panxiang126@gmail.com>
Signed-off-by: Pan Xiang <panxiang126@gmail.com>
Signed-off-by: Pan Xiang <panxiang126@gmail.com>
Signed-off-by: Pan Xiang <panxiang126@gmail.com>
njzjz
approved these changes
Sep 5, 2022
dpdata/plugins/fhi_aims.py
Outdated
| @Format.register("fhi_aims/output") | ||
| class FhiMDFormat(Format): | ||
| def from_labeled_system(self, file_name, md=True, begin = 0, step = 1, **kwargs): | ||
| def from_labeled_system(self, file_name, md=True, begin = 0, step = 1, converge=True, **kwargs): |
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I would suggest using req_converge or convergence_check in the interface, because it is more self-explanary.
The same suggest for the pwmat and vasp interfaces.
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All are denoted by convergence_check.
Signed-off-by: Pan Xiang <panxiang126@gmail.com>
Signed-off-by: Pan Xiang <panxiang126@gmail.com>
Signed-off-by: Pan Xiang <panxiang126@gmail.com>
Signed-off-by: Pan Xiang <panxiang126@gmail.com>
Signed-off-by: Pan Xiang <panxiang126@gmail.com>
Signed-off-by: Pan Xiang <panxiang126@gmail.com>
Signed-off-by: Pan Xiang <panxiang126@gmail.com>
Signed-off-by: Pan Xiang <panxiang126@gmail.com>
Signed-off-by: Pan Xiang <panxiang126@gmail.com>
panxiang126
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and removed request for
njzjz and
wanghan-iapcm
wanghan-iapcm
approved these changes
Sep 7, 2022
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it is the realization for discussion #350.