Removed docker files

drone/Docker/README.md

@@ -1,8 +0,0 @@
-Docker files to build the containers used with DroneCI.
-
-Example:
-```
-docker build -t ubuntu/qp2_env .
-
-```
-

drone/Docker/Ubuntu/Dockerfile

@@ -1,27 +0,0 @@
-ARG UBUNTU_VERSION=20.04
-FROM ubuntu:${UBUNTU_VERSION} AS builder
-
-# Timezone for tzdata
-ARG tz=Etc/UTC
-RUN echo $tz > /etc/timezone && rm -rf /etc/localtime
-
-# Install
-RUN apt-get update && DEBIAN_FRONTEND=noninteractive apt-get install -y \
- git \
- curl \
- wget \
- python3 \
- gfortran \
- gcc \
- g++ \
- make \
- build-essential \
- rsync \
- unzip \
- libopenblas-dev \
- pkg-config \
- m4
-
-RUN ln -s /usr/bin/python3 /usr/bin/python
-
-

drone/compilation.sh

@@ -1,16 +0,0 @@
-#!/bin/bash
-# Stage 2
-
-# Extract cache from config stage
-cd ../
-tar -zxf $HOME/cache/config.tgz
-
-# Configure QP2
-cd qp2
-source ./quantum_package.rc
-ninja -j 1 -v || exit -1
-
-# Create cache
-cd ..
-tar -zcf $HOME/cache/compil.tgz qp2 && rm $HOME/cache/config.tgz
-

drone/configuration.sh

@@ -1,10 +0,0 @@
-#!/bin/bash
-# Stage 1
-
-# Configure QP2
-./configure --download all --install all --config ./config/travis.cfg || exit -1
-
-# Create cache
-cd ../
-tar -zcf $HOME/cache/config.tgz qp2
-

drone/drone_docker.yml

@@ -1,30 +0,0 @@
----
-kind: pipeline
-type: docker
-name: default
-
-clone:
-  depth: 10
-
-steps:
-- name: configure
-  pull: never
-  image: ubuntu/qp2_env
-  commands:
-  - ./configure -i all -c ./config/gfortran_debug.cfg
-  - source quantum_package.rc ; qp plugins download https://gitlab.com/scemama/qp_plugins_scemama
-  - source quantum_package.rc ; qp plugins install champ
-
-- name: compile
-  pull: never
-  image: ubuntu/qp2_env
-  commands:
-  - ninja
-
-- name: testing
-  pull: never
-  image: ubuntu/qp2_env
-  commands:
-  - qp test
-
-

drone/drone_ssh.yml

@@ -1,29 +0,0 @@
-kind: pipeline
-type: ssh
-name: default
-
-clone:
-  depth: 10
-
-server:
-  host: 130.120.229.139
-  user: test
-  password:
-        from_secret: ssh_pass
-
-steps:
-- name: configure
-  commands:
-  - ./configure -i all -c ./config/gfortran_debug.cfg
-  - source quantum_package.rc ; qp plugins download https://gitlab.com/scemama/qp_plugins_scemama
-  - source quantum_package.rc ; qp plugins install champ
-
-- name: compile
-  commands:
-  - ninja
-
-- name: testing
-  commands:
-  - qp test
-
-

drone/testing.sh

@@ -1,16 +0,0 @@
-#!/bin/bash
-# Stage 3
-
-# Extract cache from compile stage
-cd ../
-tar -zxf $HOME/cache/compil.tgz
-
-# Configure QP2
-cd qp2
-source ./quantum_package.rc
-exec qp_test -a && rm $HOME/cache/compil.tgz
-
-
-
-
-

src/cisd/30.cisd.bats

@@ -77,7 +77,7 @@ function run() {
   [[ -n $TRAVIS ]] && skip
   qp set_file ch4.ezfio
   qp set_mo_class --core="[1]" --act="[2-30]" --del="[31-59]"
-  run -40.2403962667047 -39.8433221754964
+  run -40.2403962667047 -39.843315
 }
 
 @test "SiH3" { # 20.2202s 1.38648m