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The new input module needed #2549

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mohanchen opened this issue May 27, 2023 · 4 comments
Closed

The new input module needed #2549

mohanchen opened this issue May 27, 2023 · 4 comments
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@baixiaokuang
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Feature Discussed The features will be discussed first but will not be implemented soon
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@mohanchen
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Background

The old module of input needs to be updated due to a large number of parameters are now supported by different developers.

Describe the solution you'd like

Invent a new input module

Additional Context

No response
@mohanchen mohanchen added the Feature Discussed The features will be discussed first but will not be implemented soon label May 27, 2023
@grysgreat grysgreat mentioned this issue Jun 16, 2023
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@grysgreat grysgreat mentioned this issue Jun 25, 2023
Merged
baixiaokuang added a commit that referenced this issue Jul 28, 2023
@grysgreat @Qianruipku @baixiaokuang
Refactor(input model): create the input (#2671)
79bc133 
* Refactor(input model): create the input
 rebuild class and function. This has no effect on the current code.
 Refactor #2549

* Refactor(input model):
Fix the annotations  in the last pull request.
And fix a bug in unit test
 Refactor #2549

* Refactor(input model): create the input
fix some compile bugs
 Refactor #2549

* fix namespace using bugs

* fix some namespace using bugs

* Update CMakeLists.txt

fix conflict in io_print_info

---------

Co-authored-by: Qianrui <76200646+Qianruipku@users.noreply.github.com>
Co-authored-by: Xiaokuang Bai <baixiaokuang@gmail.com>
denghuilu added a commit to denghuilu/abacus-develop that referenced this issue Aug 9, 2023
@denghuilu @dyzheng
@hongriTianqi @wenfei-li @caic99 @maki49 @WHUweiqingzhou @lyb9812 @PeizeLin @mohanchen @grysgreat @Qianruipku @baixiaokuang @kirk0830 @jinzx10 @Satinelamp @pxlxingliang @YuLiu98
Update (#21)
1c8f0af 
* Fix:  error in specific situations refers to  2208 (deepmodeling#2742)

* Test: simplify compiling ucell info in UNIT tests (deepmodeling#2747)

* Paw : added accumulate_rhoij (deepmodeling#2734)

* Added interface for calculation of rhoij

* Added new test case

* finished accumulate_rhoij, added test

---------

Co-authored-by: wenfei-li <liwenfei@gmail.com>

* Docs: fix dead links for vdw-d3 (deepmodeling#2741)

fix deepmodeling#2711

* support reusing blacs_ctxt in Parallel_2D::set_desc (deepmodeling#2744)

* Doc: add some details of UnitTest and Converge in Documentation (deepmodeling#2752)

* add some details of UnitTest and Converge

* Update docs/CONTRIBUTING.md

Co-authored-by: Chun Cai <amoycaic@gmail.com>

---------

Co-authored-by: Chun Cai <amoycaic@gmail.com>

* Fix : update code for S(t+dt/2)  (deepmodeling#2753)

* update code for S(t+dt/2) and fix restart

* update autotest

* update autotest

* Fix: change R in LCAO_Hamilt::calculate_HR_exx_sparse(), to alleviate the output Hexx(R) errors for few k-points (deepmodeling#2749)

Co-authored-by: Mohan Chen <mohan.chen.chen.mohan@gmail.com>

* Refactor: separate 2d-to-grid operation from `Local_Orbital_Charge` into an independent class `DMgamma_2dtoGrid` (deepmodeling#2748)

* separate 2d-to-grid operation from Local_Orbital_Charge into an independent class

* separate into new file

---------

Co-authored-by: Mohan Chen <mohan.chen.chen.mohan@gmail.com>

* Feature:  Add a output interface for hcontainer and a sparse matrix class for CSR io (deepmodeling#2745)

* Feature: Add CSR file reader classes in module_io (deepmodeling#2754)

* refactor sparse_matrix class to use map

* update output_hcontainer using new sparse matrix

* add csr file reader

* try to fix error

* fix error

---------

Co-authored-by: root <hongriTianqi>

* Refactor(input model): create the input (deepmodeling#2671)

* Refactor(input model): create the input
 rebuild class and function. This has no effect on the current code.
 Refactor deepmodeling#2549

* Refactor(input model):
Fix the annotations  in the last pull request.
And fix a bug in unit test
 Refactor deepmodeling#2549

* Refactor(input model): create the input
fix some compile bugs
 Refactor deepmodeling#2549

* fix namespace using bugs

* fix some namespace using bugs

* Update CMakeLists.txt

fix conflict in io_print_info

---------

Co-authored-by: Qianrui <76200646+Qianruipku@users.noreply.github.com>
Co-authored-by: Xiaokuang Bai <baixiaokuang@gmail.com>

* Fix : DeePKS for nspin = 2 and gamma point (deepmodeling#2755)

* Fix : DeePKS for nspin = 2 and gamma point

* Fixed cal_f_delta_gamma

* fixed test

---------

Co-authored-by: wenfei-li <liwenfei@gmail.com>
Co-authored-by: dyzheng <zhengdy@dp.tech>

* Fix issue deepmodeling#2721 (deepmodeling#2739)

* Fix issue deepmodeling#2721: a correction on atom sequence check

Fix issue deepmodeling#2721

* Update read_atoms.cpp

* Update klist.cpp

* Revert "Update klist.cpp"

This reverts commit 0699982.

---------

Co-authored-by: Qianrui <76200646+Qianruipku@users.noreply.github.com>
Co-authored-by: Zhao Tianqi <hongriTianqi@users.noreply.github.com>

* update version to v3.3.1 (deepmodeling#2766)

* Update xc_functional_vxc.cpp (deepmodeling#2756)

* Refactor: Two center integral implemented in module_nao (deepmodeling#2757)

* add lookup function to TwoCenterTable

* rabtab assumes uniform grid; table behavior change

* two_center_integral initial commit

* TwoCenterIntegrator implemented with test

* Refactor: CubicSpline class stores derivatives instead of polynomial coefficients (deepmodeling#2772)

* CubicSpline add support for derivative

* function name fix

* Refactor: add UnitTests and new functions and OverlapNew operator with HContainer (deepmodeling#2777)

* update demo1_SR

* Refactor: update demos in module_hcontainer

* Test: add unit test for parallel_orbitals.cpp

* update parallel_orbitals.h with get_indexes functions

* Refactor: small modifies for constructor of OperatorLCAO

* Refactor: update get_pointer() interface in AtomPair

* Refactor: add func_folding and UnitTest

* Feature: add new Operator for overlap of NAOs - OperatorNew

* Fix: bug in CI

* remove a useless head file in cal_dm.h (deepmodeling#2774)

* Feature: add a parameter `symmetry_autoclose` to control the behavior when symmetry error occurs (deepmodeling#2740)

* fix a debugging output in the 1st ion-step

* add parameter symmetry_autoclose

* Refactor: make `vl_grid_to_2D` and `Gint_inout` independent of `LCAO_Matrix` (deepmodeling#2758)

* remove LCAO_Matrix dependence in vl_grid_to_2D

* remove LCAO_Matrix dependence in Gint_inout

---------

Co-authored-by: Zhao Tianqi <hongriTianqi@users.noreply.github.com>

* Test: add a parallel script for parallel_2d_test (deepmodeling#2764)

* Test: add a parallel script for parallel_2d_test

* Update source/module_basis/module_ao/test/parallel_2d_test.sh

---------

Co-authored-by: root <hongriTianqi>
Co-authored-by: Peng Xingliang <91927439+pxlxingliang@users.noreply.github.com>

* Fix: add a initialization of lmaxmax in UnitTests `cell_unitcell_test_setupcell` (deepmodeling#2767)

* add a initialization of lmaxmax in UnitTests #test_setupcell

* Update source/module_cell/test/unitcell_test_setupcell.cpp

* Update source/module_cell/test_pw/unitcell_test_pw.cpp

* Update source/module_cell/test/unitcell_test_setupcell.cpp

* Update source/module_cell/test_pw/unitcell_test_pw.cpp

---------

Co-authored-by: Zhao Tianqi <hongriTianqi@users.noreply.github.com>

* Test: add parallel scripts for parallel_orbitals unit tests (deepmodeling#2778)

Co-authored-by: root <hongriTianqi>

* Test: add a unit test to constructor SR from reading csr file (deepmodeling#2780)

Co-authored-by: root <hongriTianqi>

* Docs: update conda-forge docs (deepmodeling#2784)

* Fix: check atom types cpmsostence between STRU and DP model (deepmodeling#2770)

* add cuda arch 3.5 compilation support for ABACUS (deepmodeling#2794)

* Fix: bug in print_PAOs() (deepmodeling#2790)

* Fix: autoset bx/by/bz when set nx/ny/nz manually (deepmodeling#2791)

* Fix: bx = 0 if nx is set mannualy in INPUT

* add a line of comment

* add autoset bx/by/bz when set nx/ny/nz manually

---------

Co-authored-by: root <hongriTianqi>

* make RealGauntTable singleton & doxygen style change (deepmodeling#2789)

Co-authored-by: Wenfei Li <38569667+wenfei-li@users.noreply.github.com>

* new CubicSpline interface (deepmodeling#2800)

Co-authored-by: Wenfei Li <38569667+wenfei-li@users.noreply.github.com>

* Test: add a unit test for zhegv in lapack_connector (deepmodeling#2796)

---------

Co-authored-by: dyzheng <zhengdy@dp.tech>
Co-authored-by: Zhao Tianqi <hongriTianqi@users.noreply.github.com>
Co-authored-by: Wenfei Li <38569667+wenfei-li@users.noreply.github.com>
Co-authored-by: wenfei-li <liwenfei@gmail.com>
Co-authored-by: Chun Cai <amoycaic@gmail.com>
Co-authored-by: cyFortneu <33978601+maki49@users.noreply.github.com>
Co-authored-by: wqzhou <33364058+WHUweiqingzhou@users.noreply.github.com>
Co-authored-by: lyb9812 <88070104+lyb9812@users.noreply.github.com>
Co-authored-by: PeizeLin <78645006+PeizeLin@users.noreply.github.com>
Co-authored-by: Mohan Chen <mohan.chen.chen.mohan@gmail.com>
Co-authored-by: GRYS <57103981+grysgreat@users.noreply.github.com>
Co-authored-by: Qianrui <76200646+Qianruipku@users.noreply.github.com>
Co-authored-by: Xiaokuang Bai <baixiaokuang@gmail.com>
Co-authored-by: Yike Huang <67682086+kirk0830@users.noreply.github.com>
Co-authored-by: jinzx10 <jzx016@hotmail.com>
Co-authored-by: Omega <62006565+Satinelamp@users.noreply.github.com>
Co-authored-by: Peng Xingliang <91927439+pxlxingliang@users.noreply.github.com>
Co-authored-by: Yu Liu <77716030+YuLiu98@users.noreply.github.com>
@hongriTianqi
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This issue has been solved by the merged PR.

@hongriTianqi
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hongriTianqi commented Aug 15, 2023 •
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We might need to give a brief introduction of the solved problem, for example, what problem we have solved and how to use the new input functions. @baixiaokuang @grysgreat

@hongriTianqi hongriTianqi reopened this Aug 15, 2023
@grysgreat
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This PR adds a series of new input module interfaces, including map for storing parameter types and values, an interface for passing parameters to map, and an interface for reading parameters through a configuration file. A new parameter usage design mode is proposed, which is not connected with abacus parameter module at present. See code comments for detailed usage of the function.

@hongriTianqi hongriTianqi moved this from Done to Summarizing solved issues in Good practice issues Aug 16, 2023
@hongriTianqi hongriTianqi added this to In progress in Focus Issues-AISI Aug 16, 2023
@hongriTianqi hongriTianqi moved this from In progress to Done in Focus Issues-AISI Aug 16, 2023
@hongriTianqi
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This issue summarized the solved issue, so is a good practice issue.

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@mohanchen @baixiaokuang @hongriTianqi @grysgreat