Update version & add tag #291
Closed
Conversation
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
* refactor sKG function * add Lorentz * optimize sKG function with the property of psi
* Feature: add initsto_ecut Stochastic wave functions are initialized with a large G-ball with cutoff energy of initsto_ecut. It can make SDFT with different wfcecuts comparable. It makes results of different cores equal.
* fix a nullptr in Psi(T*) * a common pointer constructor of Psi * fix act interface: nbands<=psi_in.get_nbands() * get_act_type() for each operator * comments, wrapper, non-virtual
* Fix: segmental fault of fftw
fftw_cleanup_threads should be placed in the end of program
Feature: add fft_mode parameter
It can select FFTW_ESTIMATE, FFTW_MEASURE...
* fix pw_test
---------
Co-authored-by: Denghui Lu <[email protected]>
* update libpaw version * modified names of two functions * calculates rhoij only on rank 0 * set rhoij only on rank 0 * set ncore and vloc only on rank 0 * set sij and dij only on rank 0 * call prepare_paw only on rank 0 * set initial rho only on rank 0 --------- Co-authored-by: wenfei-li <[email protected]>
* Fix: fix a bug in y direction charge density in nc calculation * fix case test
* Build: respect user defined CUDAARCHS Only override CUDA_ARCHITECTURES when user doesn't set set it via [CMAKE_CUDA_ARCHITECTURES](https://cmake.org/cmake/help/latest/variable/CMAKE_CUDA_ARCHITECTURES.html) or [CUDAARCHS](https://cmake.org/cmake/help/latest/envvar/CUDAARCHS.html#envvar:CUDAARCHS). * remove set_property * add 86 and 89 as default architectures * set property for abacus
Co-authored-by: wenfei-li <[email protected]>
* enhance container tensor object * fix makefile compilation * fix UT error
* modify the default of symmetry_prec to 1e-6 * add symmetry_prec 1e-5 for some cases
Co-authored-by: wenfei-li <[email protected]>
* improved implementation of kerker preconditioner * fix bug in charge_mixing_test * make corresponding changes in Documentation after PR#3133 * extra add * correct 'scalapack-gvx' into 'scalapack_gvx'
* Update dipole.py * Update dipole.py
* Update install_elpa.sh update elpa version to 2023.05.001 * Update cmake version to 3.27.6 * Update gcc version to 13.2.0 * Update install_openblas.sh - update OpenBLAS version to 0.3.24 - update NUM_THREADS to 128 in compiling * Set default intel compiler to `icpx` * update build.sh scripts * Update README.md * Update README.md * modified toolchain*.sh * Update toolchain_intel-mpich.sh * remove error message in build*.sh when do install * Update README.md * minor update * Update README.md * version 2023.5 tag * Update README for GPU version * update optional message in README
* modify symmetry_autoclose to true * modify value of symmetry_prec to 1e-6 in source/module_io/test/support/INPUT * fix ut of write input test
Co-authored-by: Zhao Tianqi <[email protected]>
* Refactor: delete memory_type in BaseMatrix * Feature: add wrapper mode for HContainer * Fix: allocate() bug in DeePKS * Fix: allocate in AtomPair * Feature: gather 2D-block parallelized HContainer to empty serial objects --------- Co-authored-by: dyzheng <[email protected]>
Co-authored-by: Qianrui Liu <[email protected]>
* doc: add doc introductions for input/precision flag * add default value
* Feature : enable cg diagonalization with PAW * Feature : added mixing of dij (not used yet) * not mixing dij yet * update libpaw_interface * update reading of STRU file --------- Co-authored-by: wenfei-li <[email protected]>
* Feature: add coulomb potential calculation It can only be used for tests since it need large Ecut. * add UT for Coulomb
* Refactor: PW_Basis_Big inherits from PW_Basis_Sup * Test: update unittest
* Build: enable address sanitizer for Intel oneAPI compiler * Update easy_install.md * Update CONTRIBUTING.md --------- Co-authored-by: Qianrui Liu <[email protected]>
![github-actions[bot]](https://avatars.githubusercontent.com/in/15368?s=60&v=4){kind=small}
| @@ -1,3 +1,3 @@ | |||
| #ifndef VERSION | |||
| #define VERSION "v3.4.2" | |||
| #define VERSION "v3.4.3" | |||
There was a problem hiding this comment.
macro VERSION used to declare a constant; consider using a constexpr constant
Sign up for free
to join this conversation on GitHub.
Already have an account?
Sign in to comment
Add this suggestion to a batch that can be applied as a single commit.
This suggestion is invalid because no changes were made to the code.
Suggestions cannot be applied while the pull request is closed.
Suggestions cannot be applied while viewing a subset of changes.
Only one suggestion per line can be applied in a batch.
Add this suggestion to a batch that can be applied as a single commit.
Applying suggestions on deleted lines is not supported.
You must change the existing code in this line in order to create a valid suggestion.
Outdated suggestions cannot be applied.
This suggestion has been applied or marked resolved.
Suggestions cannot be applied from pending reviews.
Suggestions cannot be applied on multi-line comments.
Suggestions cannot be applied while the pull request is queued to merge.
Suggestion cannot be applied right now. Please check back later.
Reminder
Linked Issue
Fix #...
What's changed?
Any changes of core modules? (ignore if not applicable)