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TODO.md

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Goals

  • powerful and stable calculator supports for popular Ab initio programs
  • fully featured results analysis
  • user friendly structure builder
  • automated workflow for high throughput calculation[including database handling]
    • automatical choice of appropriate parameters
    • automatical correction of error during running
  • statistical analysis for properties, basic machine learning module
  • Note: I am currently not willing to implement a general representation of calculations 
    because I think a powerful input generation engine for different dft programs is more
important at present. and an overall representation is just a trick to port task to
specific calculators, which I am not preparing to make one now.[but probably there will
be one in the future.]
  • support for system visulization by third-party molecular visualizer like Avogadro, Vipster, paraview, vtk, vmd, xcrysden, vesta, blender
  • support for third-party structure generation tools, like mbuild, atomsk, msmbuilder,
  • using spgroup to get space group of crystals.
  • add Sphix docs and host it on readthedoc.org

TODO

CP2K

  • I found the cell opt result of cp2k is not reasonable(maybe inappropriate parameter setting), go and fix it![OK]
we should know that when your system is small, you have to use a larger kpoint scheme so that the density of k grids
in k space is suffice to gurantee the accuracy. So small system need larger kpoint scheme, or the scf calculation is
not right, and the optimization will not get good results too.

Note: OT calculation doesn't support KPOINTS setting
  • implementing DFTB calculation
  • implementing Quantum Espresso type calculation by using SIRIUS in cp2k
  • implementing Linear Scaling SCF [OK]
  • implementing VDW correction [OK]
  • implementing setting of kpoints for band structure and dos calculation
  • implementing neb calculation script module [OK]
  • implementing `MULTI_FORCE_EVALS
  • implementing classic mocular dynamics
  • implementing QMMM
  • implementing Metadynamics
  • implementing Monte Carlo simulation
  • implementing EHRENFEST_DYN
  • implementing LINEAR_RESPONSE [OK]
  • implementing NEGF
  • implementing MC
  • implementing PINT
  • implementing SPECTRA
  • implementing MP2 method
  • implementing VIBRATIONAL ANALYSIS [OK]
  • implementing Excited States calculation using TDDFPT
  • implementing []TDDFT for XAS](https://www.cp2k.org/exercises:2019_conexs_newcastle:index)
  • implementing Transport calculations with NEGF
  • implementing RESP Charges analysis [OK]
  • develop post processing module

Quantum Espresso

  • implementing automatical job submit for static_run.pp()
  • improving Phonon calculation using ph.x
  • implementing kpoints setting for band structure calculation [OK]
  • develop post processing module
  • 3D band structure??
  • Calculation of Polarization via Berry phase

SIESTA

  • improving code base structure
  • develop post processing module

Abinit

  • considering reconstructing the code for multi-dataset using
  • develop post processing module

ORCA

  • build the base structure
  • develop post processing module

dalton

  • build the base structure
  • develop post processing module

Features

  • Automated surface cut: not implemented yet
  • Slab Builder: not implemented yet
  • Nanotube Builder: not implemented yet
  • Cluster Builder: not implemented yet
  • Grain Boundary Builder: not implemented yet
  • Polycrystalline Builder(full atom): not implemented yet
  • Automated Hybridization: not implemented yet
  • Domain Boundary Design: not implemented yet
  • Super Lattice: not implemented yet
  • Transformation Matrix: not implemented yet
  • Support over 1000,000 atoms: not sure now
  • Auto determine the cell parameters for the xyz structure: not implemented yet
  • More simple scripts to working with remote server

License

MIT License

Copyright (c) 2019 DeqiTang

Permission is hereby granted, free of charge, to any person obtaining a copy
of this software and associated documentation files (the "Software"), to deal
in the Software without restriction, including without limitation the rights
to use, copy, modify, merge, publish, distribute, sublicense, and/or sell
copies of the Software, and to permit persons to whom the Software is
furnished to do so, subject to the following conditions:

The above copyright notice and this permission notice shall be included in all
copies or substantial portions of the Software.

THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR
IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,
FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE
AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER
LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM,
OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE
SOFTWARE.

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