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Dear devs,
While trying to use a Flow from the gallery using PhononWork, I've encountered an issue that the DDB files are only merged if you use scheduler, not if you use rapid to call tasks.
I'm…
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Dear all:
I have three things (I believe) worth addressing in the future.
I believe that all of them are not difficult to implement.
(1) Currently, many functionalities, for instance the plotti…
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A running project to improve 2moves_v1.pgn, removing the "bad" starting positions, which can be a position with a forced drawing line since the first move, or an extremely one-sided position.
This is…
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Hello developer, thanks for your code and research. It's helped a lot. But there is a question when I run `python ../tools/oqmd_data.py`, could you teach me how to solve this problem？
> Traceback (m…
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**Describe the data you'd like**
Upload the ACCDB dataset found [here](https://github.com/peverati/ACCDB).
**Describe ways to obtain the data**
Download data from the ACCDB repository.
**Willi…
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Hi,
I am using pyscf as the basis of my FLO-SIC code (flosic_scf.py), in which I define a FLO-SIC object which inherits from the UHF class.
The class definition starts with:
class FLOSIC(uhf.…
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Hi, i want to do geometric optimination by casscf, but there are some problems hinderded me:
1.How to read orbitals from a converged calculation? I followed this example :(https://github.com/pyscf/…
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Dear All,
I got the density of states (DOS) for SrVO3. I want to calculate the correlated band structure, for which it needs the SrVO3.outband file. I run the following command before calculating the…
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I am trying to reproduce the results of https://journals.aps.org/prb/abstract/10.1103/PhysRevB.95.214119, which were obtained last year using git master of TRIQS v1.4 series.
In LiVO2, the V 3d Ham…
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Dear All,
As the space group for `SrVO3 and SrMnO3(cubic phase)` are same, I utilized the python script of `SrVO3` for paramagnetic calculation of `SrMnO3`. The python script is borrowed from 'tutori…