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Update {Elastic,run,surf,Vasp,vasp}.py: To be compatible with Pymatgen #1302

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merged 30 commits into from
Oct 31, 2023
Merged

Update {Elastic,run,surf,Vasp,vasp}.py: To be compatible with Pymatgen #1302

merged 30 commits into from
Oct 31, 2023

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ZhouXY-PKU
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@ZhouXY-PKU ZhouXY-PKU commented Aug 4, 2023 •
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To be compatible with old and new versions of Pymatgen (materialsproject/pymatgen#3158)

@ZhouXY-PKU
Update run.py
03c93ee 
Compatible with Pymatgen>=2023.7.12

Signed-off-by: Levi Zhou  <31941107+ZhouXY-PKU@users.noreply.github.com>
njzjz
njzjz requested changes Aug 4, 2023
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This PR breaks compatibility with old versions, so the minimal version in requirements should be bumped.

ZhouXY-PKU and others added 9 commits August 5, 2023 09:48
@ZhouXY-PKU
Update run.py: To be compatible with new and old versions of Pymatgen
1d6578b 
Signed-off-by: Levi Zhou  <31941107+ZhouXY-PKU@users.noreply.github.com>
@pre-commit-ci
[pre-commit.ci] auto fixes from pre-commit.com hooks
b5004ea 
for more information, see https://pre-commit.ci
@ZhouXY-PKU
Update surf.py
f8b5b9b 
To be compatible with Pymatgen

Signed-off-by: Levi Zhou  <31941107+ZhouXY-PKU@users.noreply.github.com>
@ZhouXY-PKU
Update Elastic.py
5a10743 
To be compatible with Pymatgen

Signed-off-by: Levi Zhou  <31941107+ZhouXY-PKU@users.noreply.github.com>
@ZhouXY-PKU
Update VASP.py
cd9e401 
To be compatible with Pymatgen

Signed-off-by: Levi Zhou  <31941107+ZhouXY-PKU@users.noreply.github.com>
@ZhouXY-PKU
Update run.py
c61e470 
To be compatible with Pymatgen

Signed-off-by: Levi Zhou  <31941107+ZhouXY-PKU@users.noreply.github.com>
@ZhouXY-PKU
Update vasp.py
d2efd4c 
To be compatible with Pymatgen

Signed-off-by: Levi Zhou  <31941107+ZhouXY-PKU@users.noreply.github.com>
@ZhouXY-PKU
Update Elastic.py
44a1650 
Signed-off-by: Levi Zhou  <31941107+ZhouXY-PKU@users.noreply.github.com>
@ZhouXY-PKU
Update VASP.py
5972106 
Signed-off-by: Levi Zhou  <31941107+ZhouXY-PKU@users.noreply.github.com>
@njzjz njzjz changed the base branch from master to devel August 5, 2023 04:40
@ZhouXY-PKU ZhouXY-PKU requested a review from njzjz August 5, 2023 08:51
@ZhouXY-PKU
Update VASP.py
b67b4bf 
Signed-off-by: Levi Zhou  <31941107+ZhouXY-PKU@users.noreply.github.com>
@ZhouXY-PKU
Update Elastic.py
7561d43 
Signed-off-by: Levi Zhou  <31941107+ZhouXY-PKU@users.noreply.github.com>
@ZhouXY-PKU
Update VASP.py
275855a 
Signed-off-by: Levi Zhou  <31941107+ZhouXY-PKU@users.noreply.github.com>
@ZhouXY-PKU
Update Elastic.py
d7f1787 
Signed-off-by: Levi Zhou  <31941107+ZhouXY-PKU@users.noreply.github.com>
@ZhouXY-PKU
Update vasp.py
b23d09a 
Signed-off-by: Levi Zhou  <31941107+ZhouXY-PKU@users.noreply.github.com>
@ZhouXY-PKU
Update surf.py
91c21b6 
Signed-off-by: Levi Zhou  <31941107+ZhouXY-PKU@users.noreply.github.com>
@ZhouXY-PKU
Update run.py
ceb8794 
Signed-off-by: Levi Zhou  <31941107+ZhouXY-PKU@users.noreply.github.com>
@ZhouXY-PKU ZhouXY-PKU changed the title Update run.py: To be compatible with Pymatgen Update {Elastic,run,surf,Vasp,vasp}.py: To be compatible with Pymatgen Aug 6, 2023
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This PR breaks compatibility with old versions, so the minimal version in requirements should be bumped.

Thanks for your review! I think the minimal version in requirements is already bumped now.

@wanghan-iapcm
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Please fix the UTs. Thanks

ZhouXY-PKU and others added 6 commits August 7, 2023 18:15
@ZhouXY-PKU
Update VASP.py
9aaafcd 
Signed-off-by: Levi Zhou  <31941107+ZhouXY-PKU@users.noreply.github.com>
@pre-commit-ci
[pre-commit.ci] auto fixes from pre-commit.com hooks
49e93b6 
for more information, see https://pre-commit.ci
@ZhouXY-PKU
Update Elastic.py
bb7d24d 
Signed-off-by: Levi Zhou  <31941107+ZhouXY-PKU@users.noreply.github.com>
@ZhouXY-PKU
Update vasp.py
d66b580 
Signed-off-by: Levi Zhou  <31941107+ZhouXY-PKU@users.noreply.github.com>
@ZhouXY-PKU
Update run.py
3925bec 
Signed-off-by: Levi Zhou  <31941107+ZhouXY-PKU@users.noreply.github.com>
@ZhouXY-PKU
Update surf.py
97e63fc 
Signed-off-by: Levi Zhou  <31941107+ZhouXY-PKU@users.noreply.github.com>
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ZhouXY-PKU commented Aug 7, 2023 •
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Please fix the UTs. Thanks

Sorry that there have been some mistakes. I think it can work now.

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codecov bot commented Aug 7, 2023 •
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Codecov Report

Patch coverage: 33.33% and project coverage change: -0.05% ⚠️

Comparison is base (1944bc9) 47.79% compared to head (b86bedc) 47.75%.

Additional details and impacted files 
@@            Coverage Diff             @@
##            devel    #1302      +/-   ##
==========================================
- Coverage   47.79%   47.75%   -0.05%     
==========================================
  Files          82       82              
  Lines       14588    14615      +27     
==========================================
+ Hits         6973     6979       +6     
- Misses       7615     7636      +21
Files Changed Coverage Δ
dpgen/auto_test/Elastic.py 61.73% <0.00%> (-0.96%) ⬇️
dpgen/auto_test/lib/vasp.py 39.09% <0.00%> (-0.57%) ⬇️
dpgen/auto_test/VASP.py 71.17% <50.00%> (-0.68%) ⬇️
dpgen/data/surf.py 71.82% <50.00%> (-0.25%) ⬇️
dpgen/generator/run.py 66.42% <50.00%> (-0.14%) ⬇️

☔ View full report in Codecov by Sentry.
📢 Have feedback on the report? Share it here.

@ZhouXY-PKU
Update Elastic.py
84db5cc 
Signed-off-by: Levi Zhou  <31941107+ZhouXY-PKU@users.noreply.github.com>
@ZhouXY-PKU
Update VASP.py
c2939a4 
Signed-off-by: Levi Zhou  <31941107+ZhouXY-PKU@users.noreply.github.com>
@ZhouXY-PKU
Update vasp.py
5b2c6af 
Signed-off-by: Levi Zhou  <31941107+ZhouXY-PKU@users.noreply.github.com>
@ZhouXY-PKU
Update surf.py
9f6a307 
Signed-off-by: Levi Zhou  <31941107+ZhouXY-PKU@users.noreply.github.com>
@ZhouXY-PKU
Update run.py
94d9f84 
Signed-off-by: Levi Zhou  <31941107+ZhouXY-PKU@users.noreply.github.com>
@wanghan-iapcm wanghan-iapcm merged commit d58530b into deepmodeling:devel Oct 31, 2023
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