Installation¶

Requirements

DFTTK requires YPHON, MongodB, Python 3. Python 2 support for NumPy ends 2019-01-01.
Release version

pip install dfttk
mkdir dfttk #if dfttk folder not exist.
cd dfttk
dfttk config -mp -aci #a folder named "config" will be created where running environmental info saved

Development version

git clone https://github.com/PhasesResearchLab/dfttk.git
cd dfttk
pip install -e .
cd dfttk
dfttk config -mp -aci #a folder named "config" will be created where running environmental info saved

YPHON¶

To postprocess the finite properties, the Yphon package is required. Yphon can be installed by run

cd ~
git clone https://github.com/yiwang62/YphonPackage
#Note: Usually the precompiled binaries should be executable in the common Linux/Unix environment. If not, do the following:

cd YphonPackage/YPHON/YPHON
make
#Note: If errors reported in the compiling stage, insert one line #define R_OK 1 after #include

For csh user: the command search path should be changed by inserting line below into the .cshrc (.tcshrc) file

set path = (. ~/YphonPackage/YPHON/YPHON $BIN_PATH $path)

For bsh user: the command search path should be changed by inserting the lines below into the .bash_profile (.bashrc) file

PATH=.:~/YphonPackage/YPHON/YPHON:$BIN_PATH:$PATH
export PATH

Connect DFTTK to MongoDB server¶

Ask the MongoDB system manager for a json file named db.json to get your DFTTK results saved in MongoDB database. The db.json file contains something similiar to the following lines which should saved under the “dfttk/config” folder that was created by “dfttk config -mp -aci” command mentioned above.

{
    "database": "userid-results",
    "collection": "tasks",
    "admin_user": "userid",
    "admin_password": "BeFihJ2mrKGm",
    "readonly_user": "userid-ro",
    "readonly_password": "QIvaUT9ca6H8",
    "host": "146.186.149.69",
    "port": 27018,
    "aliases": {}
}

Access MongoDB database from desktop¶

One can download robo3T from https://robomongo.org/. After install it one use the information from the db.json file to setup robo3T connection as indicated in the following figure

#note

PSU-VM is an arbitray name for the connection that you want to use;

146.186.149.69 is the ip address of one’s MongoDB server;

One need to replace userid by one’s own usedid provided by one’s MongoDB system manage