Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Jump to bottom

Provide support for JSON output in tblite flavour #29

Merged
merged 11 commits into from
Aug 7, 2024
Merged

Provide support for JSON output in tblite flavour #29

merged 11 commits into from
Aug 7, 2024

Conversation

marcelmbn
Copy link
Member

@marcelmbn marcelmbn commented Jul 30, 2024 •
edited
Loading

JSON output for multicharge

  • add json_results subroutine (and associated service routines) from tblite with following properties
    • atomic charges
    • summed electrostatic energy
    • gradient of energy vs. cartesian coordinates
  • add boolean for JSON output
  • add validation tests to multicharge

@marcelmbn
provide support for JSON output in tblite flavour for multicharge
4288dd8 
Signed-off-by: Marcel Mueller <marcel.mueller@thch.uni-bonn.de>
@marcelmbn marcelmbn added the enhancement New feature or request label Jul 30, 2024
@marcelmbn marcelmbn requested a review from lukaswittmann July 30, 2024 15:52
@marcelmbn marcelmbn self-assigned this Jul 30, 2024
@marcelmbn
add CN to JSON output, correct compiler warnings, and improve output
6fb790f 
Signed-off-by: Marcel Mueller <marcel.mueller@thch.uni-bonn.de>
@marcelmbn marcelmbn marked this pull request as ready for review July 30, 2024 15:58
@marcelmbn marcelmbn requested review from marvinfriede and awvwgk July 30, 2024 16:10
@awvwgk
Copy link
Member

awvwgk commented Jul 31, 2024

There is a CI failure, can you have a look whether this is related to this change?

@marcelmbn
Copy link
Member Author

There is a CI failure, can you have a look whether this is related to this change?

Apparently, the intel oneAPI cannot be set up correctly (from CI / build (ubuntu-latest, meson, debug, intel, 2021) (pull_request):

:: initializing oneAPI environment ...
   aeb9d2f7-4873-4062-b64d-c0777c6bb885.sh: BASH_VERSION = 5.1.16(1)-release
   args: Using "$@" for setvars.sh arguments: 
:: compiler -- latest
:: debugger -- latest
:: dev-utilities -- latest
:: mkl -- latest
:: mpi -- latest
:: tbb -- latest
:: oneAPI environment initialized ::
 
/home/runner/work/_temp/aeb9d2f7-[48](https://github.com/grimme-lab/multicharge/actions/runs/10165719713/job/28147107002?pr=29#step:12:49)73-4062-b64d-c0777c6bb885.sh: line 2: /opt/intel/oneapi/compiler/2024.0/env/vars.sh: No such file or directory
Error: Process completed with exit code 1.
##[debug]Finishing: Setup Intel oneAPI environment

For macos-latest (also not related to the PR):

Run actions/setup-python@v1
Error: Version 3.8 with arch x64 not found
Available versions:

@awvwgk
Copy link
Member

awvwgk commented Jul 31, 2024

Can you open an issue? This needs to be fixed before any other patch can be merged.

@marcelmbn marcelmbn mentioned this pull request Jul 31, 2024
Closed
@marcelmbn
Copy link
Member Author

CI fix has been merged.

@marvinfriede
Copy link
Member

What about a simple test?

@marcelmbn
add validation tests for multicharge
99d21de 
Signed-off-by: Marcel Müller <marcel.mueller@thch.uni-bonn.de>
@marcelmbn
CMake and meson files for new dir structure
2f52f4a 
Signed-off-by: Marcel Müller <marcel.mueller@thch.uni-bonn.de>
@marcelmbn
update CI, help files, and CLI
bb60784 
Signed-off-by: Marcel Müller <marcel.mueller@thch.uni-bonn.de>
@marcelmbn
correct CI errors
3a87c66 
Signed-off-by: Marcel Müller <marcel.mueller@thch.uni-bonn.de>
@marcelmbn
correct wrong conditional statement and inconsistent indentation
3acd080 
Signed-off-by: Marcel Müller <marcel.mueller@thch.uni-bonn.de>
@marcelmbn
Copy link
Member Author

What about a simple test?

Done.

@awvwgk
Copy link
Member

awvwgk commented Aug 6, 2024

The new argument should be documented in https://github.com/grimme-lab/multicharge/blob/main/man/multicharge.1.adoc as well.

@marcelmbn
Merge branch 'main' into feat/json_output
db47f5d
@marcelmbn
improve documentation
dc3efa1 
Signed-off-by: Marcel Müller <marcel.mueller@thch.uni-bonn.de>
awvwgk
awvwgk reviewed Aug 7, 2024
View reviewed changes
app/main.f90 Outdated Show resolved Hide resolved
@marcelmbn marcelmbn merged commit 744deab into grimme-lab:main Aug 7, 2024
7 checks passed
@marcelmbn marcelmbn deleted the feat/json_output branch August 7, 2024 12:26
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Reviewers

@awvwgk awvwgk awvwgk approved these changes

@lukaswittmann lukaswittmann Awaiting requested review from lukaswittmann

@marvinfriede marvinfriede Awaiting requested review from marvinfriede

Assignees

@marcelmbn marcelmbn

Labels
enhancement New feature or request
Projects
None yet
Milestone
No milestone
Development

Successfully merging this pull request may close these issues.
3 participants
@marcelmbn @awvwgk @marvinfriede