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Merged
merged 88 commits into from
Jul 2, 2025
Merged

Refactor: new ccp param framework #6350

merged 88 commits into from
Jul 2, 2025

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@1041176461 1041176461 commented Jul 2, 2025

To support Ewald summation for EXX Vq, this PR is based on #6318

1041176461 and others added 30 commits January 21, 2023 23:02
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Use template to reconstruct parse_expression
c83e361
@1041176461
Feature: output R matrix at each MD step
cdf3c0c
@1041176461
Modify'matrix_HS' to 'matrix' for R matrix output
cff6e08
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Merge branch 'develop' into develop
b9db1f1
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Merge branch 'develop' of https://github.com/1041176461/abacus-develop …
6c1a77b 
…into develop
Merge branches 'develop' and 'develop' of https://github.com/10411764…
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…61/abacus-develop into develop
Merge branch 'develop' of https://github.com/1041176461/abacus-develop …
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Merge branch 'deepmodeling:develop' into develop
0c753e2
Merge branch 'develop' of https://github.com/1041176461/abacus-develop …
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…into develop
@1041176461
Fix: modify index in parse_expression
2a81795
@1041176461
Merge branch 'deepmodeling:develop' into develop
3523c57
Fix: add regfree for parse_expression
afe397c
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Merge branch 'develop' into develop
d7775cf
@Qianruipku
Merge branch 'develop' into develop
aad3e5a
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Merge branch 'deepmodeling:develop' into develop
4375864
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Doc: update phonopy doc
d91a9e9
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Merge branch 'deepmodeling:develop' into develop
238d73f
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Doc: update phonopy doc
cdc685a
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Merge branch 'develop' of https://github.com/1041176461/abacus-develop …
47bc26b 
…into develop
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Merge branch 'deepmodeling:develop' into develop
2ecdcca
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Merge branch 'deepmodeling:develop' into develop
53eeedf
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Merge branch 'deepmodeling:develop' into develop
b22769e
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Merge branch 'deepmodeling:develop' into develop
89d7394
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Merge branch 'deepmodeling:develop' into develop
d09f2d8
@1041176461
fix tdos plot for nspin=2
2673ecc
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optimize dosplot for nspin=2
3d2d8dd
@1041176461
fix legend for dosplot
d919681
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Merge branch 'develop' into develop
76defcd
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Merge branch 'deepmodeling:develop' into develop
560a60c
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Merge branch 'deepmodeling:develop' into develop
47d5cac
1041176461 and others added 21 commits November 27, 2024 11:35
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Merge branch 'develop' of https://github.com/1041176461/abacus-develop …
7e3e147 
…into develop
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Merge branch 'deepmodeling:develop' into develop
289036b
@1041176461
Fix: support negative value in parse_expression
db653b7
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[pre-commit.ci lite] apply automatic fixes
4b82a10
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Merge branch 'deepmodeling:develop' into develop
7e0c98e
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Fix: parse_expression for scientific notation
eb353a8
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Update input_conv.h
c1235ac
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Merge branch 'deepmodeling:develop' into develop
477c87a
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Merge branch 'deepmodeling:develop' into develop
15d4fca
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Merge branch 'deepmodeling:develop' into develop
d7771a8
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Merge branch 'deepmodeling:develop' into develop
4ee5b2c
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add complex erf function
a6d828d
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Merge branch 'develop' of https://github.com/deepmodeling/abacus-develop
9cb6230 
 into develop
@1041176461
refactor ccp framework
8328df9
@1041176461
fix compile
0ad01df
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fix compile
c2d6085
@1041176461
fix compile
18cc44e
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fix compile
29517df
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fix compile
a40e993
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fix compile
f87ee41
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fix compile
9d5b757
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1041176461 commented Jul 2, 2025

@linpeize

@1041176461 1041176461 mentioned this pull request Jul 2, 2025
Merged
@PeizeLin PeizeLin enabled auto-merge (squash) July 2, 2025 11:27
@PeizeLin PeizeLin merged commit 8528f51 into deepmodeling:develop Jul 2, 2025
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mohanchen
mohanchen reviewed Jul 2, 2025
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LGTM

@mohanchen mohanchen added the EXX and lr-TDDFT Related to EXX or lr-TDDFT label Jul 2, 2025
@1041176461 1041176461 deleted the new_ccp branch July 3, 2025 00:37
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@1041176461 @mohanchen @PeizeLin @Qianruipku @ESROAMER @maki49