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Merge pull request #3 from denoptim-project/devel_maven
Devel maven
2 parents 91a7fa1 + 99b5310 commit 54869ba

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‎.classpath‎

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<?xml version="1.0" encoding="UTF-8"?>
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<classpath>
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<classpathentry kind="src" path="src"/>
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<classpathentry kind="lib" path="junit/junit-platform-console-standalone-1.5.1.jar">
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<classpathentry kind="src" output="target/classes" path="src/main/java">
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<attributes>
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<attribute name="module" value="true"/>
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<attribute name="optional" value="true"/>
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<attribute name="maven.pomderived" value="true"/>
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</attributes>
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</classpathentry>
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<classpathentry kind="lib" path="lib/apiguardian-api-1.1.0.jar">
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<classpathentry excluding="**" kind="src" output="target/classes" path="src/main/resources">
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<attributes>
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<attribute name="module" value="true"/>
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<attribute name="maven.pomderived" value="true"/>
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</attributes>
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</classpathentry>
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<classpathentry kind="lib" path="lib/commons-el.jar">
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<classpathentry kind="src" output="target/test-classes" path="src/test/java">
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<attributes>
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<attribute name="module" value="true"/>
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<attribute name="optional" value="true"/>
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<attribute name="maven.pomderived" value="true"/>
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<attribute name="test" value="true"/>
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</attributes>
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</classpathentry>
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<classpathentry kind="lib" path="lib/javax.servlet-1.4.jar">
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<classpathentry excluding="**" kind="src" output="target/test-classes" path="src/test/resources">
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<attributes>
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<attribute name="module" value="true"/>
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<attribute name="maven.pomderived" value="true"/>
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<attribute name="test" value="true"/>
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</attributes>
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</classpathentry>
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<classpathentry kind="lib" path="lib/junit-jupiter-5.5.1.jar">
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<classpathentry kind="con" path="org.eclipse.jdt.launching.JRE_CONTAINER/org.eclipse.jdt.internal.debug.ui.launcher.StandardVMType/JavaSE-11">
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<attributes>
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<attribute name="module" value="true"/>
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<attribute name="maven.pomderived" value="true"/>
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</attributes>
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</classpathentry>
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<classpathentry kind="lib" path="lib/junit-jupiter-api-5.5.1.jar">
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<classpathentry kind="con" path="org.eclipse.m2e.MAVEN2_CLASSPATH_CONTAINER">
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<attributes>
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<attribute name="module" value="true"/>
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<attribute name="maven.pomderived" value="true"/>
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</attributes>
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</classpathentry>
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<classpathentry kind="lib" path="lib/junit-jupiter-engine-5.5.1.jar">
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<attributes>
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<attribute name="module" value="true"/>
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</attributes>
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</classpathentry>
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<classpathentry kind="lib" path="lib/junit-jupiter-migrationsupport-5.5.1.jar">
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<attributes>
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<attribute name="module" value="true"/>
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</attributes>
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</classpathentry>
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<classpathentry kind="lib" path="lib/junit-jupiter-params-5.5.1.jar">
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<attributes>
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<attribute name="module" value="true"/>
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</attributes>
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</classpathentry>
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<classpathentry kind="lib" path="lib/guava-23.0.jar">
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<attributes>
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<attribute name="module" value="true"/>
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</attributes>
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</classpathentry>
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<classpathentry kind="con" path="org.eclipse.jdt.launching.JRE_CONTAINER/org.eclipse.jdt.internal.launching.macosx.MacOSXType/OpenJDK 11.0.17 [11.0.17]">
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<attributes>
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<attribute name="module" value="true"/>
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</attributes>
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</classpathentry>
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<classpathentry kind="lib" path="lib/cdk-2.3_noGuava.jar">
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<attributes>
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<attribute name="module" value="true"/>
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</attributes>
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</classpathentry>
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<classpathentry kind="output" path="bin"/>
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<classpathentry kind="output" path="target/classes"/>
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</classpath>

‎.gitignore‎

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jar/*
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bin
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test/results/*
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AutoCompChem.jar
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.settings
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target/

‎.project‎

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<?xml version="1.0" encoding="UTF-8"?>
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<projectDescription>
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<name>AutoCompChem</name>
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<name>autocompchem</name>
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<comment></comment>
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<projects>
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</projects>
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<arguments>
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</arguments>
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</buildCommand>
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<buildCommand>
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<name>org.eclipse.m2e.core.maven2Builder</name>
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<arguments>
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</arguments>
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</buildCommand>
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</buildSpec>
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<natures>
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<nature>org.eclipse.jdt.core.javanature</nature>
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<nature>org.eclipse.m2e.core.maven2Nature</nature>
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</natures>
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</projectDescription>

‎README.md‎

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# Automatize Computational Chemistry (AutoCompChem or ACC)
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This is still a PRE-RELEASE repo
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## AutoCompChem
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AutoCompChem (or ACC) is a collection of tools used to automatize computational chemistry tasks.
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## Installation
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1) Make sure you have [Maven](https://maven.apache.org/), which is used to build AutoCompChem. The following command should return the version of Maven
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```
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mvn -version
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```
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2) Make sure you have a version of JAVA that is &ge;11. To this end try the following command
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```
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javac -version
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```
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3) Download the latest release and unzip/untar-gs the resulting archive. Alternatively, clone this github repository.
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4) move inside the resulting folder, which we'll call `$ACC_HOME`
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```
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cd AutoCompChem
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```
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5) Build the project and run all tests
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```
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./test/run_tests.sh
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```
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6) If the above command terminates successfully, you are done. AutoCompChem is ready to be used.
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## Usage
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Say you have installed AutoCompChem inside a folder that we'll refer to as the `$ACC_HOME` folder. This is how to launch any functionality of the tool by executing the Main class if the `$version` you have installed:
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java -jar $ACC_HOME/target/autocompchem-${version}-jar-with-dependencies.jar
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Executing the above command will print the usage instructions.
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## Acknowledgments
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The Research Council of Norway (RCN) is acknowledged for financial support.

‎junit/junit-platform-console-standalone-1.5.1.jar‎

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‎lib/apiguardian-api-1.1.0.jar‎

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‎lib/cdk-2.3_noGuava.jar‎

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‎lib/commons-el.jar‎

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‎lib/guava-23.0.jar‎

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‎lib/javax.servlet-1.4.jar‎

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