Releases: iRASPA/RASPA3
Releases · iRASPA/RASPA3
Release v3.0.1
Bug Fixes
- add libhdf5 to doxygen workflow (0497721)
- conda-forge requirements (1aea65c)
- corrects tag in doxygen workflow (09ad627)
- examples/non-basic/7_mc_gibbs_co2 (57a8f30)
- ignore interactions for undefined interactions (9dcfe7a)
- missing comma (89d88c2)
- remove temperature rescaling from hybridmc (1283ca4)
- removes manual index duplicate in docs (02f6974)
- spaces in workflow names (3a00744)
Features
- added more pybindings (af58b6c)
- conda preset (d8e9a67)
- more python support (4997726)
- publish on pypi (2f3a2d7)
- reduced units (4911e9a)
- reduced units examples (2a10253)
- refactor integrators and implement hybrid MC (53e995c)
- second and third VDW and Colulomb derivatives (6682f09)
- tail-correction chemical potential and pressure (3d7abd1)
Release v3.0.0
Bug Fixes
- add tmmc-example to CMakeLists.txt (ef5ae6c)
- add workflow dispatch to test check pr (6d12891)
- example 0_tmmc_methane_in_mfi (b765ef1)
- example 10_tmmc (c53b535)
- example 12_mc_rdf_water_box (60cdf66)
- example 8_mc_adsorption_of_co2_in_cu-btc (643bd01)
- example CMakeLists.txt (e20cbba)
- github workflow (5106038)
- hardware_info.cpp windows.h include (7290263)
- icons in readme (0c49008)
- naming packages (a229e72)
- package building (02e0006)
- pybindings (ed2303e)
- update workflows, add check pr workflow (91d8c9f)
- version number (0e4f137)
- warnings (cf72947)
- windows compilation (a4a1fbe)
- workflows (7098b07)
Features
- transition state Monte Carlo (8a4759f)
- update workflows for pr (+documentation and formatting) (3f85cec)
Performance Improvements
- enable link-time optimization (e425c4c)