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## Is your feature request related to a problem? ##
I am doing molecular dynamics simulations in VASP and would like to use MDAnalysis to analyze the trajectories.
## Describe the solution y…
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I have installed the latest version of PDielec on both Mac (Conda) and Linux (git) and regardless of using PDGui or preader, I get an error when using a VASP 6.x file (LEPSILON=True). I have also trie…
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I wish avogadro could open vasp CHGCAR files, which are volumetric data files.
I could work on this, do you have already a `.cube` format reader and renderer?
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Dear, Shankar,
I know that vasp and jdftx use different pseudopotentials, especially the implicit solvation model required in the constant-potential calculation of jdftx. Therefore, there are sligh…
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First I follow the README, after this step “Which is your PHONOPY supercell? 3 ### On a 3x3x3 we could get a good harmonic guess”，The first error occurred : Traceback (most recent call …
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### Describe the bug
When using ABACUS for cell-relax, the `fixed_axes c` option was used, and as a result, both lattice vectors **_a_** and **_b_** have components in the **_z_**-direction. How to o…
xdzhu updated
1 month ago
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hii, i am getting error as " TypeError: properties() missing 1 required positional argument: 'calcdir'" when i try to use vasp.relax.report in the calculation directory.
i am using the latest versio…
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Revisit the read functionality of the various Refinery classes and make sure they behave in a consistent manner. Make a decision when elements are included as None and when they are skipped. A general…
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I have a error when I run VASP where i assign the -np 22, i try 21 is OK.
I am sure i allocated enough cpu cores to mckernel, can someone tell me the reason?
hareware: arm server: 128 cores;
sof…
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For some VASP results imported, it gives the following error when reading it:
>>> pr['job_9']
/Users/xxx/opt/anaconda3/lib/python3.7/site-packages/h5io/_h5io.py:610: VisibleDeprecationWarning: Cre…