FAIRmat-NFDI / nomad-parser-plugins-simulation
74%

DEFAULT BRANCH: develop
Repo Added
Token JAni5cpvDf7CISjpzEyKbRjdj9qvkxp7M regen
Build 333 Last
Files 94
Badge
Embed ▾
README BADGES
x

If you need to use a raster PNG badge, change the '.svg' to '.png' in the link

Markdown

Textile

RDoc

HTML

Rst

LAST BUILD ON BRANCH develop
branch: develop
CHANGE BRANCH
x
Sync Branches

coverage: 74.087% (-0.003%) from 74.09%
25914420841

push

github

web-flow 
Gromacs: Correct MappingParser usage (#174)

* Corrected annotation for ForceField, ForceCalculation, ParticleParametersContainer

* Fixed comments

* explicit type annotations for pylance compliance

17 of 17 new or added lines in 2 files covered. (100.0%)

7608 of 10269 relevant lines covered (74.09%)

0.74 hits per line

Relevant lines Covered
10269 RELEVANT LINES 7608 COVERED LINES
0.74 HITS PER LINE
Source Files on develop

Recent builds

Builds Branch Commit Type Ran Committer Via Coverage
25914420841 develop Gromacs: Correct MappingParser usage (#174) * Corrected annotation for ForceField, ForceCalculation, ParticleParametersContainer * Fixed comments * explicit type annotations for pylance compliance push web-flow github
74.09
24240333703 develop Gromacs parser results (#156) * Added parsing of masses and (partial) charges * Rebasing onto current develop * Extended atom parameter parsing to include chemical_symbol and atomic_number, if available * WIP * Adapted schema to archive deriv... push web-flow github
74.09
24195801675 develop Add KMesh support for FHI-aims parser (#171) Add `KMesh` support for FHI-aims parser Parse k_grid and k_offset from FHI-aims output and map to `DFT.numerical_settings.KSpace.k_mesh`. Set FHI-aims default offset=[0,0,0] (Gamma-centered) when not ... push web-flow github
73.22
24159513310 develop Revert "Add k-grid and k-offset regex capture for FHI-aims" This reverts commit f860134cb. push ndaelman-hu github
73.11
24159230677 develop Add KMesh support for FHI-aims parser via KSpace Add k-point mesh (k_grid and k_offset) parsing and mapping to NOMAD schema for FHI-aims. The implementation uses the KSpace → k_mesh → KMesh hierarchy as defined in the NOMAD schema. Changes: - Pa... push ndaelman-hu github
73.17
24128426770 develop Resolved field naming conflict (values -> lambda_values) (#169) * Resolved field naming conflict (values -> coupling_parameters) * Renamed coupling_parameters to lambda_values to improve clarity push web-flow github
73.11
23649446978 develop implement particle state reassignment fix (#166) * implement particle state reassignment fix * revert pyproject.toml changes * add more tests push web-flow github
73.11
23564256255 develop Schema update convergence targets (#150) Add convergence target and SCF steps parsing to 8 parsers Adds support for parsing workflow convergence criteria (`EnergyConvergenceTarget`, `ForceConvergenceTarget`) and SCF iteration data (`SCFSteps`) f... push web-flow github
72.95
23537167700 develop Workaround for recursive workflow tasks in H5MD parser (#164) * Workaround for recursive workflow tasks * Update src/nomad_simulation_parsers/schema_packages/h5md.py Co-authored-by: Copilot <175728472+Copilot@users.noreply.github.com> * Update... push web-flow github
70.93
23445776916 develop Hotfix: Comment out removed convergence tolerance field mappings (#160) * Temporarily disable mappings to `convergence_tolerance_energy_difference` and `convergence_tolerance_force_maximum` in abinit and gromacs schema packages. This commit rest... push web-flow github
70.92
See All Builds (333)

Badge your Repo: nomad-parser-plugins-simulation

We detected this repo isn’t badged! Grab the embed code to the right, add it to your repo to show off your code coverage, and when the badge is live hit the refresh button to remove this message.
Embed ▾
README BADGES
x

If you need to use a raster PNG badge, change the '.svg' to '.png' in the link

Markdown

Textile

RDoc

HTML

Rst

Refresh