README.md

Molduck

Molduck is a webserver and cli for quantum chemistry calculations.

• Webserver: the webserver does the calculations and accepts requests written according to the MolSSI QC Schema.
• CLI: the cli works as a frontend and middleman as it lets you make requests to the webserver and use input files written in several formats.

Example of QC Schema JSON payload:

{
  "molecule": {
    "molecular_charge": 0,
    "molecular_multiplicity": 1,
    "geometry": [
       0.0000,   0.0000,   0.0626,
      -0.7920,   0.0000,  -0.4973,
       0.7920,   0.0000 , -0.4973
    ],
    "symbols": ["O", "H", "H"]
  },
  "driver": "energy",
  "model": {
    "method": "KS",
    "basis": "STO-3G"
  },
  "keywords": {
    "xc": "lda,vwn"
  }
}

The input can be passed to the server directly as a JSON body in an HTTP request or by using the cli as a wrapper:

$ molduck jobs run /path/to/input_file.json

Running or completed jobs can be listed using the following command:

$ molduck jobs ls

Please, read the documentation for the full list of api endpoints and cli commands.

Available methods:

• HF: RHF, UHF.
• KS: RKS, UKS.
• MP2.
• CI: CISD, FCI.

Deploy

TO DO

License

Molduck is licensed under the Apache 2.0 with Commons Clause license.

Duck artwork created by Adnan_111.