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Docker files to build the containers used with DroneCI.
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Example:
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```
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docker build -t ubuntu/qp2_env .
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```
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ARG UBUNTU_VERSION=20.04
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FROM ubuntu:${UBUNTU_VERSION} AS builder
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# Timezone for tzdata
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ARG tz=Etc/UTC
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RUN echo $tz > /etc/timezone && rm -rf /etc/localtime
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# Install
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RUN apt-get update && DEBIAN_FRONTEND=noninteractive apt-get install -y \
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git \
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curl \
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wget \
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python3 \
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gfortran \
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gcc \
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g++ \
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make \
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build-essential \
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rsync \
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unzip \
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libopenblas-dev \
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pkg-config \
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m4
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RUN ln -s /usr/bin/python3 /usr/bin/python
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#!/bin/bash
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# Stage 2
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# Extract cache from config stage
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cd ../
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tar -zxf $HOME/cache/config.tgz
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# Configure QP2
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cd qp2
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source ./quantum_package.rc
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ninja -j 1 -v || exit -1
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# Create cache
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cd ..
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tar -zcf $HOME/cache/compil.tgz qp2 && rm $HOME/cache/config.tgz
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#!/bin/bash
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# Stage 1
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# Configure QP2
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./configure --download all --install all --config ./config/travis.cfg || exit -1
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# Create cache
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cd ../
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tar -zcf $HOME/cache/config.tgz qp2
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---
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kind: pipeline
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type: docker
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name: default
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clone:
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depth: 10
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steps:
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- name: configure
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pull: never
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image: ubuntu/qp2_env
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commands:
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- ./configure -i all -c ./config/gfortran_debug.cfg
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- source quantum_package.rc ; qp plugins download https://gitlab.com/scemama/qp_plugins_scemama
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- source quantum_package.rc ; qp plugins install champ
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- name: compile
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pull: never
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image: ubuntu/qp2_env
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commands:
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- ninja
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- name: testing
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pull: never
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image: ubuntu/qp2_env
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commands:
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- qp test
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kind: pipeline
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type: ssh
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name: default
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clone:
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depth: 10
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server:
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host: 130.120.229.139
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user: test
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password:
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from_secret: ssh_pass
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steps:
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- name: configure
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commands:
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- ./configure -i all -c ./config/gfortran_debug.cfg
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- source quantum_package.rc ; qp plugins download https://gitlab.com/scemama/qp_plugins_scemama
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- source quantum_package.rc ; qp plugins install champ
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- name: compile
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commands:
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- ninja
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- name: testing
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commands:
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- qp test
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#!/bin/bash
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# Stage 3
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# Extract cache from compile stage
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cd ../
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tar -zxf $HOME/cache/compil.tgz
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# Configure QP2
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cd qp2
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source ./quantum_package.rc
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exec qp_test -a && rm $HOME/cache/compil.tgz
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@ -77,7 +77,7 @@ function run() {
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[[ -n $TRAVIS ]] && skip
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qp set_file ch4.ezfio
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qp set_mo_class --core="[1]" --act="[2-30]" --del="[31-59]"
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run -40.2403962667047 -39.8433221754964
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run -40.2403962667047 -39.843315
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}
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@test "SiH3" { # 20.2202s 1.38648m
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