Commit 81b38880 authored by Andrew Wildman's avatar Andrew Wildman
Browse files

Release version 0.5.0

parent ece112f5
......@@ -9,6 +9,14 @@
FORMAT: YYYY-MM-DD
- 2020-12-08 0.5.0 (BETA)
- Added Functionality:
- Add Relativistic (X2C) Coupled Cluster Singles and Doubles (MPI only)
- Add Linear Response for two component DFT (X2C/GKS)
- Internal Refactoring:
- Change CI pipelines to build and deploy Docker images to Docker Hub
<br>
- 2020-10-20 0.4.0 (BETA)
- Added Functionality:
- Add Resolution of identity (RI) approximation for all methods
......
......@@ -25,7 +25,7 @@ cmake_minimum_required(VERSION 3.11...3.14 FATAL_ERROR)
project(ChronusQ
VERSION 0.4.0
VERSION 0.5.0
DESCRIPTION
"Chronus Quantum is an ab initio computational chemistry \
software package that focuses on explicitly time-dependent and unconventional \
......
......@@ -18,7 +18,26 @@ time-dependent and post-SCF quantum mechanical methods.
Installation
------------
### Prerequisites
### Docker Quickstart
ChronusQ is now available as a Docker image so you can quickly and easily test
it on your system! To do so, install
[Docker desktop](https://www.docker.com/get-started) and pull the latest
ChronusQ image:
```
docker pull uwligroup/chronusq
```
You can then run it on an input file by invoking `docker run`:
```
docker run -v ${PWD}:/home/chronusq uwligroup/chronusq <inputfile>
```
For more details about using the Docker image, see the
[getting ChronusQ](../../wikis/getting-chronusq#docker-image) and
[running ChronusQ](../../wikis/running-chronusq#docker-image) wiki pages.
### Prerequisites for compilation
- C++14 compiler
- C compiler (for LibXC)
......@@ -27,7 +46,7 @@ Installation
- [HDF5](https://support.hdfgroup.org/HDF5/)
- [Eigen3](http://eigen.tuxfamily.org)
### Quickstart
### Quick compilation
If you have all the prerequisites above, all you need to do is:
......@@ -42,8 +61,10 @@ To install, you then run
cmake --build . --target install
```
For more details on installation requirements, and running ChronusQ, see the [getting ChronusQ](../../wikis/compilation)
and [running ChronusQ](../../wikis/Running-ChronusQ) wiki pages.
For more details on installation requirements, and running ChronusQ, see the
[getting ChronusQ](../../wikis/getting-chronusq#compilation-from-source)
and [running ChronusQ](../../wikis/Running-ChronusQ#compiled-from-source)
wiki pages.
Citing ChronusQ
......
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