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Fix: parse_expression for scientific notation #5882

Merged
merged 73 commits into from
Jan 30, 2025
Merged

Fix: parse_expression for scientific notation #5882

merged 73 commits into from
Jan 30, 2025

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1041176461
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  • Have you added adequate unit tests and/or case tests for your pull request?
  • Have you noticed possible changes of behavior below or in the linked issue?
  • Have you explained the changes of codes in core modules of ESolver, HSolver, ElecState, Hamilt, Operator or Psi? (ignore if not applicable)

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1041176461 and others added 30 commits January 21, 2023 23:02
@1041176461
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
@1041176461
Merge branch 'develop' into develop
b9db1f1
@1041176461
Merge branch 'develop' of https://github.com/1041176461/abacus-develop …
6c1a77b 
…into develop
Merge branches 'develop' and 'develop' of https://github.com/10411764…
cc149a5 
…61/abacus-develop into develop
Merge branch 'develop' of https://github.com/1041176461/abacus-develop …
992ba96 
…into develop
@1041176461
Merge branch 'deepmodeling:develop' into develop
0c753e2
Merge branch 'develop' of https://github.com/1041176461/abacus-develop …
3fd87f3 
…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
@1041176461
Merge branch 'develop' into develop
d7775cf
@Qianruipku
Merge branch 'develop' into develop
aad3e5a
@1041176461
Merge branch 'deepmodeling:develop' into develop
4375864
@1041176461
Doc: update phonopy doc
d91a9e9
@1041176461
Merge branch 'deepmodeling:develop' into develop
238d73f
@1041176461
Doc: update phonopy doc
cdc685a
@1041176461
Merge branch 'develop' of https://github.com/1041176461/abacus-develop …
47bc26b 
…into develop
@1041176461
Merge branch 'deepmodeling:develop' into develop
2ecdcca
@1041176461
Merge branch 'deepmodeling:develop' into develop
53eeedf
@1041176461
Merge branch 'deepmodeling:develop' into develop
b22769e
@1041176461
Merge branch 'deepmodeling:develop' into develop
89d7394
@1041176461
Merge branch 'deepmodeling:develop' into develop
d09f2d8
@1041176461
fix tdos plot for nspin=2
2673ecc
@1041176461
optimize dosplot for nspin=2
3d2d8dd
@1041176461
fix legend for dosplot
d919681
@1041176461
Merge branch 'develop' into develop
76defcd
@1041176461
Merge branch 'deepmodeling:develop' into develop
560a60c
@1041176461
Merge branch 'deepmodeling:develop' into develop
47d5cac
1041176461 and others added 27 commits November 3, 2024 10:49
@1041176461
Merge pull request #8 from maki49/new_loop
7740356 
Add exx when istep > 0
@1041176461
Merge pull request #7 from 1041176461/new_loop
d15217c 
Refactor: modify exx loop for relax/md
@1041176461
Merge branch 'develop' into develop
2755221
@1041176461
Update dos.py
9b7df7d
@1041176461
Update esolver_sdft_pw.cpp
a8a9051
@1041176461
Update lcao_before_scf.cpp
ba09ba9
@1041176461
Update Exx_LRI_interface.h
f5734d4
@1041176461
Update Exx_LRI_interface.hpp
cacaf93
@1041176461
Fix: compile error
894cb25
@1041176461
Fix: compile error
7c54ec6
@1041176461
Fix: change HSE relax/md result.ref for new framework
8c7c0e6
@1041176461
Merge branch 'pr/1041176461/9' into develop
3df2804
@1041176461
Fix: compile error
9a820d2
@1041176461
compatible with exx_iter_finish
ebfdadc
@ESROAMER
Merge branch 'deepmodeling:develop' into develop
eca5f43
@ESROAMER
Add files via upload
bac726b
@ESROAMER
Update esolver_ks_lcao_tddft.h
6965e9e
@ESROAMER
Update esolver_ks_lcao_tddft.cpp
09aa1a1
@1041176461
Merge pull request #10 from ESROAMER/no_force
2373c13 
merge from ESROAMER:no_force
@1041176461
Merge branch 'deepmodeling-develop' into develop
0ca4e04
@1041176461
Merge branch 'develop' of https://github.com/1041176461/abacus-develop …
7e3e147 
…into develop
@1041176461
Merge branch 'deepmodeling:develop' into develop
289036b
@1041176461
Fix: support negative value in parse_expression
db653b7
@pre-commit-ci-lite
[pre-commit.ci lite] apply automatic fixes
4b82a10
@1041176461
Merge branch 'deepmodeling:develop' into develop
7e0c98e
@1041176461
Fix: parse_expression for scientific notation
eb353a8
@1041176461
Update input_conv.h
c1235ac
@Qianruipku Qianruipku merged commit a09497a into deepmodeling:develop Jan 30, 2025
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@mohanchen mohanchen added the Input&Output Suitable for coders without knowing too many DFT details label Feb 1, 2025
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@Qianruipku Qianruipku Qianruipku approved these changes

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@1041176461 @Qianruipku @mohanchen @ESROAMER @maki49