nanojava

Java library for descriptor calculation for (nano)materials.

The library can be used either as a JAR file or through Docker. It can also either print the calculated descriptors to the terminal or write them to a file using TSV format (tab-separated file).

It is also available on DockerHub (https://hub.docker.com/r/aammar/nano-java) for direct usage without compilation or Docker build!!

Build with Docker

1. Make sure that Docker is installed and ready to go (https://docs.docker.com/)

2. Clone the current repository

3. Enter the repository with "cd" command

bash cd nanojava

1. Run the following command:

bash docker build -t nanojava .

1. Now, you can use the library through Docker as in the Usage section (use "docker run nanojava" instead of "docker run aammar/nano-java" in this case).

Build with maven

If you do not have Docker or if it is an overhead for your use case, you can bundle nanojava library as a standalone jar file.

1. Make sure that JDK 11 and Maven 3.x are installed and ready to go

2. Clone the current repository

3. Enter the repository with "cd" command

bash cd nanojava

1. Run the following command:

bash mvn package

1. Now, you will have the standalone jar file in the "target" folder named:

nanojava-2.0.4-SNAPSHOT-jar-with-dependencies.jar

1. The JAR file is used in the same way as the Docker image in the "Usage" section with replacing:

"docker run" with "java -jar nanojava-2.0.4-SNAPSHOT-jar-with-dependencies.jar"

and make sure you provide the absolute paths for your files in this case.

Usage

NOTE: descriptor names are the class names of the descriptors available under the package io.github.egonw.nanojava.descriptor:

• ParticleSizeDescriptor
• MetalElementMassDescriptor
• ZetaPotentialDescriptor
• MetalAtomCountDescriptor
• MetalGroupDescriptor
• EnergyBandDescriptor
• HeatOfFormationMopac2012Descriptor
• MolecularWeightDescriptor
• MetalPeriodDescriptor
• HeatOfFormationDescriptor
• OxygenAtomCountDescriptor

Example 1: Calculate a single descriptor for a nano material formula provided through command line, and output the results to the terminal.

bash docker run aammar/nano-java -d OxygenAtomCountDescriptor -m Al2O3

Output:

| Nano Material | OxygenAtomCountDescriptor | | ------------- | ------------------------- | | Al2O3 | 3 |

Example 2: Calculate all available descriptors in nanojava library for a nano material formula provided through command line, and output the results to the terminal.

bash docker run aammar/nano-java -d all -m Al2O3

Example 3: Calculate a single descriptor for all nano materials provided as an XML file (you can find an example of that in this repository "materials.xml") , and output the results to the terminal. Pay attention to the volume mapping between the folder on your PC where the XML file resides and the a path of your choice inside the Docker container!!

bash docker run -v XML_PATH_ON_YOUR_PC:/data aammar/nano-java -d OxygenAtomCountDescriptor -f /data/materials.xml

Output:

| Nano Material | OxygenAtomCountDescriptor | | ------------- | ------------------------- | | Al2O3 | 3 | | CeO2 | 2 | | CoO | 1 | | Co3O4 | 4 | | Cr2O3 | 3 | | CuO | 1 | | Fe2O3 | 3 | | Fe3O4 | 4 | | Gd2O3 | 3 | | HfO2 | 2 | | In2O3 | 3 |

Example 4: Calculate all available descriptors in nanojava library for all nano materials provided as an XML file (you can find an example of that in this repository "materials.xml") , and output the results to the terminal. Pay attention to the volume mapping between the folder on your PC where the XML file resides and the a path of your choice inside the Docker container!!

bash docker run -v XML_PATH_ON_YOUR_PC:/data aammar/nano-java -d all -f /data/materials.xml

Example 5: If you want to write the descriptors calculation results as a TSV file, add the argument "-o OUTPUTFILEABSOLUTE_PATH". For the following examples, the output file path will be used "/data/descriptors.tsv"

That results the following commands for the previous examples:

```bash docker run aammar/nano-java -d OxygenAtomCountDescriptor -m Al2O3 -o /data/descriptors.tsv

docker run aammar/nano-java -d all -m Al2O3 -o /data/descriptors.tsv

docker run -v XMLPATHONYOURPC:/data aammar/nano-java -d OxygenAtomCountDescriptor -f /data/materials.xml -o /data/descriptors.tsv

docker run -v XMLPATHONYOURPC:/data aammar/nano-java -d all -f /data/materials.xml -o /data/descriptors.tsv ```