Commit bf291311 authored by Andrew Wildman's avatar Andrew Wildman
Browse files

Update changelog and version number

parent 47d5e6b0
......@@ -9,6 +9,27 @@
FORMAT: YYYY-MM-DD
- 2020-10-20 0.4.0 (BETA)
- Added Functionality:
- Add Resolution of identity (RI) approximation for all methods
- Add Restricted Open shell Hartree Fock (ROHF) wavefunction optimization
- Accept Gaussian formatted checkpoint files as an initial guess
- Add SKIP option to SCF.ALG for post-SCF methods
- Add Peterson correlation consistent relativistic bases
- Add examples of input and output to documentation
- Internal Refactoring:
- Change AOIntegrals class to Integrals to support RI and AO/MO bases
- Rework documentation through wiki
- Add transpose to GEMM and MatAdd
- Improve CMake discovery of Libint
- Update README and author list
- Bugfixes:
- Fail on bad input to RESPONSE.TYPE input section
- Error on empty MOLECULE.GEOM input section
- Enforce multiplicity consistent with number of electrons
- Ensure input file is not the same as output file
- Error on unspecified BASIS input section
- 2020-07-17 0.3.3 (BETA)
- Support multiplicities up to element Es for SAD guess
- Fix incorrect multiplicities for elements S, P, and Mn in SAD guess
......@@ -21,6 +42,7 @@
- Fix simultaneous file read failure from GPLHR_MPI tests
- Fix include guards
- Bump OpenBLAS -> v0.3.9
<br>
- 2020-04-25 0.3.2 (BETA)
- Add ability to read user specified basis from input file or path to file
......@@ -29,6 +51,7 @@
- Make compatible with compilation on Mac with the default compilers
- Fix sign error in DFT gradient evaluation
- Add templates for issue and merge requests
<br>
- 2020-03-12 0.3.1 (BETA)
- Add ability to restart interrupted RT jobs
......@@ -37,12 +60,14 @@
- Fix CXXBLACS linking error for MPI builds
- Add MPI build into continuous integration
- Fix bug in reading basis sets using Fortran float notation
<br>
- 2019-05-06 0.3.0 (BETA)
- Implementation of Explicit Magnus 2nd order step in RT module
- Default parameter changes in GPLHR and SCF
- CI through GitLab
- Clang 9+ compatible
<br>
- 2018-11-28 0.2.1 (BETA)
- Removed Boost depedency
......@@ -57,7 +82,7 @@
- Direct GIAO Fock builds in RT module
- Bump Libint -> 2.5.0-beta
- Bump CMake -> 3.11
<br>
- 2018-07-13 0.2.0 (BETA)
- Full integration of GIAO basis set into SCF and RT modules
......@@ -75,7 +100,7 @@
- Bump Libxc -> 4.0.4
- Added support for coverage checks (CQ_ENABLE_COVERAGE)
- Various logic checks / bug fixes
<br>
- 2017-09-01: 0.1.0 (BETA)
- Complete overhaul of ChronusQ development stream (new repo)
......
......@@ -25,7 +25,7 @@ cmake_minimum_required(VERSION 3.11...3.14 FATAL_ERROR)
project(ChronusQ
VERSION 0.3.3
VERSION 0.4.0
DESCRIPTION
"Chronus Quantum is an ab initio computational chemistry \
software package that focuses on explicitly time-dependent and unconventional \
......
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