v3.2.1

What's Changed

Features and Performance

• Feature: calculate asynchronous overlap matrix for Hefei-NAMD by @lyb9812 in deepmodeling#2131
• Feature: enable iso NPT for md_prec_level=1 by @YuLiu98 in deepmodeling#2197
• Feature: OpenMP for some module in PW by @Alcanderian in deepmodeling#2070
• Perf: optimize rhog_symmetry by @maki49 in deepmodeling#2171
• Perf: Optimize RI by @PeizeLin in deepmodeling#2072

Build and Compilation

• Build!: using icpx in replace of icpc by @caic99 in deepmodeling#2186
• Build: enable icpx in Makefile build test & enable libxc in dynamic test by @Liu-RX in deepmodeling#2205
• Build: prompt on absence of libxc by @caic99 in deepmodeling#2159

Documentations

• Doc: fix input docs type error by @Shen-Zhen-Xiong in deepmodeling#2180
• Docs: add instructions on updating conda release by @caic99 in deepmodeling#2185
• Docs: Update advanced.md by @ouqi0711 in deepmodeling#2229
• Docs: update dos example by @hongriTianqi in deepmodeling#2227
• Docs: update faq by @caic99 in deepmodeling#2181

Bug Fix

• Fix a bug in symmetry::pricell  by @maki49 in deepmodeling#2231
• Fix: compiler warning "Wundefined-var-template" by @caic99 in deepmodeling#2202
• fix: delete ilaenv_ function  by @Qianruipku in deepmodeling#2158
• Fix: remove std::defaultfloat by @caic99 in deepmodeling#2214
• Fix: the read-in method of bool type para by @YuLiu98 in deepmodeling#2187
• Fix: use MAKE_DIR to make sure return value is handled by @caic99 in deepmodeling#2191
• Fix: vl_in_h=0 is broken by @hongriTianqi in deepmodeling#2220
• GenELPA upgrades to compatible with the latest version of ELPA by @pplab in deepmodeling#2177

Refactor

• Refactor: clean up deprecated functions in Numerical_Orbital_Lm by @jinzx10 in deepmodeling#2160
• Refactor: delete useless HONG and functions, update setup_cell() by @YuLiu98 in deepmodeling#2201
• Refactor: itiaiw2iat interface in UnitCell by @dyzheng in deepmodeling#2241
• Refactor: update init_after_vc() and before_scf() by @YuLiu98 in deepmodeling#2167
• Refactor: update md_type, md_thermostat, md_pmode by @YuLiu98 in deepmodeling#2206
• Refactor: Update the warning about PP in unitcell.cpp . by @sunliang98 in deepmodeling#2198

Testing

• Test : add integrate test for relax_new by @wenfei-li in deepmodeling#2153
• Test: add a two-type-atoms msst test by @YuLiu98 in deepmodeling#2192
• Test: add serial ut for the pw_basis class by @hongriTianqi in deepmodeling#2225
• Test: add UT for class ORB_table_phi & auto-deallocation in destructor by @jinzx10 in deepmodeling#2152
• Test: add UT for Input::Init by @hongriTianqi in deepmodeling#2162
• Test: add UT for write_dm by @hongriTianqi in deepmodeling#2154
• Test:UnitTest for  BLOCK_TASK_DIST_1D by @SeptemberMy in deepmodeling#2196
• Test:UnitTest for TASK_DIST_1D by @SeptemberMy in deepmodeling#2176
• the UT of InputCove and Bolck by @yaohaoze in deepmodeling#2157

New Contributors

• @Shen-Zhen-Xiong made their first contribution in deepmodeling#2180
• @pplab made their first contribution in deepmodeling#2177

Full Changelog: v3.2.0...v3.2.1