Skip to content
Merged
Show file tree
Hide file tree
Changes from all commits
Commits
File filter

Filter by extension

Filter by extension

Conversations
Failed to load comments.
Loading
Jump to
Jump to file
Failed to load files.
Loading
Diff view
Diff view
36 changes: 35 additions & 1 deletion README.md
Original file line number Diff line number Diff line change
Expand Up @@ -39,6 +39,27 @@ Structure Solver. **LA-CC-16-068**
(On some distributions, metis is available as a package. Make sure you install
the `-dev` package. For example, Ubuntu requires `libmetis-dev`.)

# Testing in our CI container

We are switching our CI tests from Travis-CI to GitHub Actions because
Travis-CI is [limiting the number of builds for open source
projects](https://blog.travis-ci.com/2020-11-02-travis-ci-new-billing).
Our workflow uses a [custom Docker
image](https://hub.docker.com/r/nicolasbock/qmd-progress) which comes
with the necessary compiler tool chain to build and test the
`qmd-progress` library. Using `docker` is a convenient and quick way
to develop, build, and test the `qmd-progress` library.

$ docker pull nicolasbock/qmd-progress:latest
$ docker run --interactive --tty --rm \
--volume ${PWD}:/qmd-progress --workdir /qmd-progress \
--user $(id --user):$(id --group) \
nicolasbock/qmd-progress:latest

Inside the container:

$ ./build.sh compile

# Build and Install Instructions

## How to build
Expand Down Expand Up @@ -100,7 +121,6 @@ and the METIS graph partitioning library:
CMAKE_INSTALL_PREFIX=<PROGRESS install path> \
./build.sh configure


# Citing

@misc{2016progress,
Expand All @@ -110,3 +130,17 @@ and the METIS graph partitioning library:
url = {https://github.com/lanl/qmd-progress},
institution={Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)}
}

# Support acknowledges

This development is currently supported by the Exascale Computing Project (17-SC-20-SC), a
collaborative effort of two U.S. Department of Energy organizations (Office of Science and
the National Nuclear Security Administration) responsible for the planning and preparation
of a capable exascale ecosystem, including software, applications, hardware, advanced system
engineering, and early testbed platforms, in support of the nation’s exascale computing imperative.

Basic Energy Sciences (LANL2014E8AN) and the Laboratory Directed Research and Development
Program of Los Alamos National Laboratory. To tests these developments we
used resources provided by the Los Alamos National Laboratory Institutional
Computing Program, which is supported by the U.S. Department of Energy National
Nuclear Security Administration
46 changes: 43 additions & 3 deletions docs/index.md
Original file line number Diff line number Diff line change
Expand Up @@ -5,7 +5,7 @@ title: progress
This website is intended to provide some guidance on how to get and install
the PROGRESS library. LA-UR number 'LA-UR-17-27372'

[![Build Status](https://travis-ci.org/lanl/qmd-progress.svg?branch=master)](https://travis-ci.org/lanl/qmd-progress)
[![CI](https://github.com/lanl/qmd-progress/actions/workflows/CI.yaml/badge.svg)](https://github.com/lanl/qmd-progress/actions/workflows/CI.yaml)

# A library for quantum chemistry solvers.

Expand All @@ -18,7 +18,7 @@ Structure Solver. **LA-CC-16-068**
- This library has to be compiled with the [_Basic Matrix Library_
(BML)](https://lanl.github.io/bml/).

## Authors
# Authors

(in alphabetical order)

Expand All @@ -29,14 +29,44 @@ Structure Solver. **LA-CC-16-068**
- Susan M. Mniszewski <[email protected]>
- Michael E. Wall <[email protected]>

## Build Dependencies
# Contributors

- Jesse Grindstaff <[email protected]>
- Alicia Welden <[email protected]>
- Nestor Aguirre <[email protected]>
- Jean-Luc Fattebert <[email protected]>

# Build Dependencies

- `>=OpenMP-3.1`
- `>=metis-5.0` if building with `PROGRESS_GRAPHLIB`

(On some distributions, metis is available as a package. Make sure you install
the `-dev` package. For example, Ubuntu requires `libmetis-dev`.)

# Testing in our CI container

We are switching our CI tests from Travis-CI to GitHub Actions because
Travis-CI is [limiting the number of builds for open source
projects](https://blog.travis-ci.com/2020-11-02-travis-ci-new-billing).
Our workflow uses a [custom Docker
image](https://hub.docker.com/r/nicolasbock/qmd-progress) which comes
with the necessary compiler tool chain to build and test the
`qmd-progress` library. Using `docker` is a convenient and quick way
to develop, build, and test the `qmd-progress` library.

$ docker pull nicolasbock/qmd-progress:latest
$ docker run --interactive --tty --rm \
--volume ${PWD}:/qmd-progress --workdir /qmd-progress \
--user $(id --user):$(id --group) \
nicolasbock/qmd-progress:latest

Inside the container:

$ ./build.sh compile

# Build and Install Instructions

## How to build

$ CMAKE_PREFIX_PATH=<BML install path> ./build.sh
Expand Down Expand Up @@ -96,6 +126,16 @@ and the METIS graph partitioning library:
CMAKE_INSTALL_PREFIX=<PROGRESS install path> \
./build.sh configure

# Citing

@misc{2016progress,
title={\textrm{PROGRESS} Version 1.0},
author={Niklasson, Anders M. and Mniszewski, Susan M and Negre, Christian F. A. and Wall, Michael E. and Cawkwell, Marc J., and Nicolas Bock},
year={2016},
url = {https://github.com/lanl/qmd-progress},
institution={Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)}
}

# Support acknowledges

This development is currently supported by the Exascale Computing Project (17-SC-20-SC), a
Expand Down