Metadata-Version: 2.1
Name: qetools
Version: 1.0.6
Summary: A command line helper for QuantumEspresso calculations
Home-page: UNKNOWN
Author: Harish PVV
Author-email: harishpvv@gmail.com
License: MIT
Description: # QETools
        
        It is a command line helper to run comman quantum espresso calculations.
        
        Usage:
        ``` 
        qetools -c [CALCULATION] [OTHER ARGS]
        ```
        
        Info:
        
        By default PBE, PBESOL and LDA (all ONCV) pseudo-potentials are downloaded.
        
        Arguments:
        
        ## **-c [CALCULATION]**
        
         **encut, kgrid, vacuum** - respective convergences.
        
         **vc-relax** - variable cell relaxation.
             
         **pressure** - to get structure at required (compressed) pressure. 
        
            - *-rp* required pressure in kbars.
        
            - *-ic* intial compression factor (default 0.9).
        
         **eos** - fits equation of state using ASE.
        
            - *-ns* number of structures to consider for fitting (default 10).
        
         **harmonic** - energy vs. displacement plot for selected atoms in selected directions.
        
            - *-aid* index of atom(s) to displace, by default all unique atoms will be displaced.
        
            - *-dd* direction of displacement, default ( -dd 0 1 2 ).
        
         **scf** - single point energy calculation (All the below calculations require completed 'scf' calculation).
        
         **nscf** - to be done after 'scf' calculation, with finer grid.
             
         **bands** - electronic band structure calculation, by default ase.dft.bandpath will be used, saves plot.
        
         **dos** - electronic dos calculation, saves plot.
        
         **ph_pre** - setting up phonon calculation (must).
        
         **ph_mid** - creates a script which can be run on multiple jobs for ph.x calcuations.
        
         **ph_post** - after ph_mid or ph_pre, completes phonon calculation, returns flfrc file.
        
         **ph_bands** - phonon bandstructure.
        
         **ph_dos** - phonon density of states.
        
         **epw_pre** - setting up for EPW calculation (to be done after 'scf', 'ph_post').
        
         **epw_post** - Performs EPW calculation.
         
        ## Others
        
        **-e [ENCUT][Ry]** (default 50).
        
        **-k [KGRID]** (default 4 4 4).
        
        **-v [VACUUM][ANG]** (default 10)
            * *-vdr* vacuum direction 1,2,3 for x,y,z direction (must for vacuum calcs)
        **-t [THRESHOLD]** (default 0.01)
        
        **-ppn [NODES]** (default available/2)
        
        **-ppd [PSEUDOPOTENTIAL DIRECTORY]** lda, pbe, pbesol can be used to use default potentials. Otherwise expects path where PPs are present in the format 'Cu.UPF' (default pbe).
        
        **-f** ASE readable structure file.
        
        **-emin, -emax** y-axis limits for electronic bandstructure plot.
        
        **-asr** acoustic sum rule for ph_post, (default simple).
        
        **-nq** number of q(k) points in bandstructures.
        
        **-npool** npool for epw related calcs.
        
        **-par** parameters file in the following format (for pw.x, ph.x, dos.x, epw.x)
        
        ---
        ```
        ecutwfc 80
        calculation scf
        ...
        ```
        ---
        
        
        Example: qetools -c scf -e 80 -k 4 4 4 -f si.cif -ppd lda -ppn 8 -par parameters.txt
        
        
Keywords: quantum espresso dft harishpvv
Platform: UNKNOWN
Classifier: Programming Language :: Python :: 3
Classifier: License :: OSI Approved :: MIT License
Classifier: Operating System :: OS Independent
Requires-Python: >=3.6
Description-Content-Type: text/markdown
