dftbplus

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Vibrational modes IR intensities

1

Start of reorganization. - [x] remove requirement for SK files - [x] read Born charges - [ ] direct file read of hessian and Born charges, if requested - [x]...

bhourahine

Update Python command line parsing to argparse

1

This PR updates the command line parsing to argparse.

jubich

Restructuring of dptools and ptools

6

This (draft) pull request restructures dptools and ptools. It adds new functionality for interacting with the dftb+ output files. (Accessing data in "results.tag", checking for scc and geometry convergence in...

jubich

Error in NPT Simulations Using xTB

2

**Describe the bug** I am trying to perform an NPT simulation (viz., 1 bar 50 K, 1 bar 300 K, etc.) on a molecular cluster using the GFN2-xTB method in...

ankur56

Atomic energies output for time propagation

1

Small PR to add an output (atom-resolved energy in real time), that was requested from a user.

fbonafe

Refactoring getDensity routine

15

The 'getDensity' subroutine is separated into three individual routines; building Hamiltonian, solve equation, get density matrix

inseonglee

BLACS constructing both DM triangles

1

Code simpler than pherk if pgemm used. Performance on 4 cores

bhourahine

Add check for exceeding HSD line lengths

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HSD parser stops now if length of a line exceeds allowed limit (currently 1024 chars). Closes #1063

aradi

SK Prefix does not work with specific files

2

**Is your feature request related to a problem? Please describe.** Prefix = "XXX" is apparently parsed in SlaterKosterFiles = {} but is not used for determining the search path for...

bhourahine

Add X+Y data for NrOfExcitations to autotest.tag

2

PR to allow for overlapping atoms upon user request and write sensible overlap data. Necessary for interface with Newton-X. Here: Implemented writing of X+Y data to autotest.tag, in this way...

thomas-niehaus