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ulissigroup / vasp-interactive

GNU Lesser General Public License v2.1
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Incompatibility with some builds of VASP 5.x #6

Closed alchem0x2A closed 1 year ago

alchem0x2A commented 3 years ago

Currently VaspInteractive is broken on vasp5.4 due to chunk output of OUTCAR and vasprun.xml. Starting from 6d5d39e9 the calculator checks on the fly is vasp5 is used. However we need to double check if such hard exclusion is necessary

alchem0x2A commented 2 years ago

This issue seems only related to some specific builds of vasp.5.x (like the ulissigroup internal ones), but native builds of VASP 5.4.1 and 5.4.4 on NERSC's Cori cluster pass the tests. The strict version is now removed and instead a warning message is given like:

Typical error associated with the issue looks like:

ase.calculators.calculator.PropertyNotImplementedError: forces not present in this calculation

while if you check vasprun.xml and / or OUTCAR files, the information for the last ionic step is not complete.

In many cases the issue is simply solved using a VASP 6.x version or try recompile the VASP 5.x binaries.

alchem0x2A commented 1 year ago

Reopening this issue due to some user requests. While not a universal solution, the missing forces may be parsed from the txt field (i.e. stdout or vasp.out) if both vasprun.xml and OUTCAR are truncated. If that's the only change to get vasp 5.4 working, maybe worth trying adding a minimal patch

alchem0x2A commented 1 year ago

A minimal support for VASP 5.x has been added since version 0.0.9. Limitations see README

alchem0x2A commented 1 year ago

since version 0.0.11, there is no need to pin this issue.