UCL-ARC / UCL-ARC/rcps-buildscripts
Install Request: VASP Compiled with HDF5 Support
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- Dominant language
- Shell
- Stars
- 42
- Forks
- 26
- PR merge metrics
- No merged PRs in 30d
Description
I have noticed when trying to use py4vasp on VASP output files that the vaspout.h5 file is missing and as a result following the tutorials is becoming difficult.
Support told me to send a install request as there is no version on myriad currently compatible.
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py4vasp extracts all information from the HDF5 output so you need to make sure to compile VASP adding -DVASP_HDF5 to the CPP_OPTIONS in the makefile.include. You will also need to add the HDF5 library to the include (INCS) and linking (LLIBS) instructions. py4vasp also requires a VASP version > 6.2 and because py4vasp is developed alongside VASP, we recommend that you use versions of these two codes released about at the same time for maximum compatibility.
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Contributor guide
No contributing guide indexed for this repository
First steps
- Read the whole issue, then the project's contributing guide.
- Comment on the issue to say you are picking it up — it saves two people doing the same work.
- Fork the repository and make your change on a branch.
- Open a pull request that references the issue number.
Research direction
Start by locating the Myriad VASP build configuration and its makefile.include settings. Check the supported VASP version and how HDF5 is added to the INCS and LLIBS instructions; done means a compatible build produces vaspout.h5 so py4vasp tutorials can use it.
Written by the indexing model from the issue text.
Assessment
- Tech stack
- shell
- Domain
- build-system
- Issue type
- Feature
- Difficulty
- 4/5
- Estimated time
- 3-5 days
- Activity status
- Stale
- Clarity
- Needs clarification
- Newbie friendliness
- 25/100