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In the official documentation, only support for the NVT ensemble is found (MD simulation, NVT=true), but nothing is mentioned for the NPT ensemble. How can I implement the MD simulation in NPT ensembl…
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Dear developers,
I am using DFTB+ to optimize the unit cell structure in presence of Periodic Boundary Condition, using the options "ShowFoldedCoords = Yes".
Unfortunately, since I obtain the sta…
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**Is your feature request related to a problem? Please describe.**
Calculations of periodic surfaces require either 2D PBC or some correction scheme to eliminate Coulombic and dispersion interaction …
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**Is your feature request related to a problem? Please describe.**
Could you please add a printing out of the MOs into the cube files? It seems that only the charge/spin densities can be printed out …
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We need to implement a new structure for lio keywords:
* oldnml_data: should contain all variables of the current lio namelist. We recomend not to directly use variables from here, only keeping thi…
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Are `mpifx` and `scalapackfx` still need? They were initially introduced in https://github.com/Nix-QChem/NixOS-QChem/pull/250 as dependency of `dftbplus`, but got removed from its inputs in a later u…
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Congrats on the _angew. chem._ paper on GFN-FF! It looks very promising! I see that there is a pre-release with support for GFN-FF, but when I use it on periodic systems, it aborts saying that only GF…
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We're looking at updating cp2k in Fedora Rawhide to the latest git version and using cmake (see https://src.fedoraproject.org/rpms/cp2k/pull-request/5). I've re-enabled the regtests to get a baseline…
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Currently, kdtree2 is provided under terms of the [Academic Free License (v1.1)](https://en.wikipedia.org/wiki/Academic_Free_License). The license is described in great detail in an [O'Reilly book cha…
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**Describe the bug 1 **
`xTB` 6.3.0 version claims to support PBC calculation with `GFN1`
However, under version 6.4.0 (conda installation), I used
`xtb --gfn 1 molcrystal.vasp`
to calculate the …