v3.0.1
Release Note
Feature
- Build: add conda building script by @caic99 in deepmodeling#1342 deepmodeling#1370
Install ABACUS withconda install abacus -c deepmodeling -c conda-forge - Feature: export information for rpa calculation by @xinyangd and @Srlive1201 in deepmodeling#1391
- Feature: add nonlocal effects for conductivities by @Qianruipku in deepmodeling#1392
- Feature: Modify the output of the rR file to a sparse matrix form by @dyzheng in deepmodeling#1410
Test
- Test: add ut of klist by @hongriTianqi in deepmodeling#1378
- Test: add the arguments for performance/run.sh by @pxlxingliang in deepmodeling#1380
- Test: CI of restart from charge in lcao by @hongriTianqi in deepmodeling#1403
Bug fix
- Fix: a typo of Base Centered Cell by @hongriTianqi in deepmodeling#1379
- Fix: wrong lattice constant A for sc cell by @hongriTianqi in deepmodeling#1384
- Fix : release memory allocated by LIBXC by @wenfei-li in deepmodeling#1395
- Fix: delete useless file write_rho_dipole.cpp by @dyzheng in deepmodeling#1423
- Perf: use MPI_COMPLEX to avoid extra buffer allocation by @caic99 in deepmodeling#1381
- Build(docker): move libtorch to a separated folder by @caic99 in deepmodeling#1382
Documentation
- Docs: Generate pdf and epub for docs by @baixiaokuang in deepmodeling#1371
- Docs: remove blank pages in pdf by @baixiaokuang in deepmodeling#1376
- Docs: fix libxc flag error by @caic99 in deepmodeling#1401
- Docs: update the description of nspin in doc by @Satinelamp in deepmodeling#1405
Refactor
- Refactor: OperatorLCAO with 8 derived classes by @dyzheng in deepmodeling#1243
- Refactor: add init_rho func in class Charge by @hongriTianqi in deepmodeling#1367
- Refactor: Add an eye-catching output for the warning of too close atoms by @pxlxingliang in deepmodeling#1374
- Refactor: implementation of esolver_dp and esolver_lj by @YuLiu98 in deepmodeling#1406
Full Changelog: v3.0.0...v3.0.1