From 6c6070e81875f193156d93120ea143789761ba86 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Mon, 24 Aug 2020 14:01:56 +0200 Subject: [PATCH] Travis with stages (#128) * Travis in stages * Changed ubuntu to bionic * updated travis scripts --- .travis.yml | 23 +++++++++++++++++------ INSTALL.rst | 24 +++++++++++++++++++++++- travis/compilation.sh | 17 +++++++++++++++++ travis/configuration.sh | 10 ++++++++++ travis/testing.sh | 17 +++++++++++++++++ 5 files changed, 84 insertions(+), 7 deletions(-) create mode 100755 travis/compilation.sh create mode 100755 travis/configuration.sh create mode 100755 travis/testing.sh diff --git a/.travis.yml b/.travis.yml index c7730ed7..378c232e 100644 --- a/.travis.yml +++ b/.travis.yml @@ -8,7 +8,7 @@ os: linux -dist: trusty +dist: bionic sudo: false @@ -29,12 +29,23 @@ env: cache: directories: - $HOME/.opam/ + - $HOME/cache language: python python: - - "2.7" + - "3.7" + +stages: + - configuration + - compilation + - testing + +jobs: + include: + - stage: configuration + script: travis/configuration.sh + - stage: compilation + script: travis/compilation.sh + - stage: testing + script: travis/testing.sh -script: - - ./configure --install all --config ./config/travis.cfg - - source ./quantum_package.rc ; ninja -j 1 -v - - source ./quantum_package.rc ; qp_test -a diff --git a/INSTALL.rst b/INSTALL.rst index f1657dbb..dd961950 100644 --- a/INSTALL.rst +++ b/INSTALL.rst @@ -36,7 +36,7 @@ Requirements - Fortran compiler : GNU Fortran, Intel Fortran or IBM XL Fortran - `GNU make`_ - `Autoconf`_ -- `Python`_ > 3.0 +- `Python`_ > 3.7 - |IRPF90| : Fortran code generator - |EZFIO| : Easy Fortran Input/Output library generator - |BLAS| and |LAPACK| @@ -142,6 +142,14 @@ IRPF90 *IRPF90* is a Fortran code generator for programming using the Implicit Reference to Parameters (IRP) method. +If you have *pip* for Python2, you can do + +.. code:: bash + + python2 -m pip install --user irpf90 + +Otherwise, + * Download the latest version of IRPF90 here : ``_ and move the downloaded archive in the :file:`${QP_ROOT}/external` directory @@ -385,3 +393,17 @@ Otherwise, * Copy :file:`docopt-0.6.2/docopt.py` in the :file:`${QP_ROOT}/scripts` directory +resultsFile +----------- + +*resultsFile* is a Python package to extract data from output files of quantum chemistry +codes. + +If you have *pip* for Python3, you can do + +.. code:: bash + + python3 -m pip install --user resultsFile + + + diff --git a/travis/compilation.sh b/travis/compilation.sh new file mode 100755 index 00000000..03505699 --- /dev/null +++ b/travis/compilation.sh @@ -0,0 +1,17 @@ +#!/bin/bash +# Stage 2 + +# Extract cache from config stage +cd ../ +tar -zxf $HOME/cache/config.tgz +rm $HOME/cache/config.tgz + +# Configure QP2 +cd qp2 +source ./quantum_package.rc +ninja -j 1 -v + +# Create cache +cd .. +tar -zcf $HOME/cache/compil.tgz qp2 + diff --git a/travis/configuration.sh b/travis/configuration.sh new file mode 100755 index 00000000..fa52e793 --- /dev/null +++ b/travis/configuration.sh @@ -0,0 +1,10 @@ +#!/bin/bash +# Stage 1 + +# Configure QP2 +./configure --install all --config ./config/travis.cfg + +# Create cache +cd ../ +tar -zcf $HOME/cache/config.tgz qp2 + diff --git a/travis/testing.sh b/travis/testing.sh new file mode 100755 index 00000000..d2eff9f0 --- /dev/null +++ b/travis/testing.sh @@ -0,0 +1,17 @@ +#!/bin/bash +# Stage 3 + +# Extract cache from compile stage +cd ../ +tar -zxf $HOME/cache/compil.tgz +rm $HOME/cache/compil.tgz + +# Configure QP2 +cd qp2 +source ./quantum_package.rc +qp_test -a + + + + +