nomad-coe/nomad-simulations issues and pull requests

#164 - Remove phys prop

Pull Request - State: open - Opened by ndaelman-hu 5 days ago - 7 comments
Labels: improvement/fix

#163 - Initial workflow defs

Pull Request - State: open - Opened by ladinesa 12 days ago - 1 comment

#162 - Remove editable annotations

Pull Request - State: closed - Opened by ndaelman-hu 16 days ago - 3 comments
Labels: bug

#161 - Remove Str Edit Quantities from schema

Issue - State: closed - Opened by JFRudzinski 23 days ago - 2 comments
Labels: bug

#160 - QC model method contributions

Pull Request - State: open - Opened by EBB2675 about 2 months ago - 1 comment

#159 - Splitting `ModelSystem` and `Cell`

Issue - State: closed - Opened by ndaelman-hu about 2 months ago - 12 comments
Labels: question

#158 - Symmetry, Group Theory, and PBC functionalities for positions

Issue - State: open - Opened by JFRudzinski about 2 months ago

#157 - Remove import of internal stuff

Pull Request - State: closed - Opened by TLCFEM 2 months ago - 2 comments

#156 - add info about symmetrization method + provenance of coordinates

Issue - State: closed - Opened by JFRudzinski 2 months ago - 5 comments

#155 - relativistic Hamiltonians

Issue - State: open - Opened by JFRudzinski 2 months ago

#154 - molecular extension to Mesh

Issue - State: closed - Opened by JFRudzinski 2 months ago - 2 comments

#153 - update GW schema with feedback from experts

Issue - State: open - Opened by JFRudzinski 2 months ago - 2 comments

#152 - resolution of identity and density fitting

Issue - State: closed - Opened by JFRudzinski 2 months ago

#151 - How to handle inconsistent data

Issue - State: open - Opened by JFRudzinski 2 months ago

#150 - initial investigation into harmonizing particles and atoms

Pull Request - State: open - Opened by JFRudzinski 2 months ago - 3 comments

#149 - Generalize 'model_system'

Issue - State: open - Opened by Bernadette-Mohr 2 months ago - 1 comment

#148 - Cg particle support

Pull Request - State: open - Opened by Bernadette-Mohr 3 months ago - 1 comment

#147 - Bump dependencies

Pull Request - State: closed - Opened by ndaelman-hu 3 months ago
Labels: new feature

#146 - Redefine `PhysicalProperty.value` interface

Pull Request - State: open - Opened by ndaelman-hu 3 months ago - 1 comment
Labels: bug, improvement/fix

#145 - Fix shape mismatch of bond_list in model_system

Pull Request - State: closed - Opened by Bernadette-Mohr 3 months ago

#144 - Remove check for `n_` quantities

Pull Request - State: closed - Opened by ndaelman-hu 4 months ago - 2 comments
Labels: improvement/fix

#143 - `PhysicalProperty` rank checks broken

Issue - State: open - Opened by ndaelman-hu 4 months ago - 9 comments
Labels: bug, duplicate, question

#142 - a few small edits

Pull Request - State: closed - Opened by JFRudzinski 4 months ago - 2 comments

#141 - Module logger

Issue - State: open - Opened by JosePizarro3 4 months ago - 7 comments
Labels: question, improvement/fix

#140 - Add some methods for the cell

Pull Request - State: closed - Opened by JosePizarro3 4 months ago - 2 comments

#139 - Define n_atoms_per_unit_cell for TB model method

Pull Request - State: closed - Opened by JosePizarro3 4 months ago - 1 comment

#138 - Define n_atoms_per_unit_cell for TB model method

Issue - State: closed - Opened by JosePizarro3 4 months ago
Labels: improvement/fix

#137 - Add IntegrationGrid settings

Issue - State: open - Opened by EBB2675 4 months ago - 8 comments
Labels: new feature

#136 - Add some methods for the cell

Issue - State: closed - Opened by JosePizarro3 4 months ago - 2 comments
Labels: new feature

#135 - added zenodo doi

Pull Request - State: closed - Opened by JFRudzinski 5 months ago - 4 comments

#134 - 131 add mkdocstrings to docu

Pull Request - State: open - Opened by JosePizarro3 5 months ago - 11 comments

#133 - Add Hartree Fock

Issue - State: open - Opened by EBB2675 5 months ago
Labels: new feature

#132 - Add atom centered basis set

Pull Request - State: closed - Opened by EBB2675 5 months ago - 3 comments
Labels: new feature

#131 - Add mkdocstrings to docu

Issue - State: open - Opened by JosePizarro3 5 months ago
Labels: documentation

#130 - Add AtomCenteredBasisSet and AtomCenteredFunction to basis_set.py

Issue - State: open - Opened by EBB2675 5 months ago - 2 comments
Labels: new feature

#129 - Physical property initliazation

Issue - State: closed - Opened by ladinesa 5 months ago - 9 comments

#128 - added cff file for Zenodo publishing

Pull Request - State: closed - Opened by JFRudzinski 5 months ago - 2 comments

#127 - 126 minor fixes

Pull Request - State: closed - Opened by JosePizarro3 5 months ago - 1 comment

#126 - Minor fixes

Issue - State: open - Opened by JosePizarro3 5 months ago - 4 comments
Labels: bug

#125 - Fix equal operator in cell

Pull Request - State: closed - Opened by JosePizarro3 5 months ago - 2 comments

#122 - Extend equalities with comparison

Pull Request - State: closed - Opened by ndaelman-hu 5 months ago - 18 comments
Labels: new feature, improvement/fix

#121 - Initial definitions for simulation workflow

Pull Request - State: open - Opened by JosePizarro3 5 months ago - 8 comments

#120 - Defining SimulationWorkflow, SinglePoint, BeyondDFT and DFTPlusTB workflows

Pull Request - State: closed - Opened by JosePizarro3 5 months ago - 2 comments

#119 - 115 issues with dft xc extraction

Pull Request - State: closed - Opened by ndaelman-hu 5 months ago - 4 comments
Labels: bug

#118 - Add protection to `model_system` normalization in case the list is empty

Pull Request - State: closed - Opened by ndaelman-hu 5 months ago - 4 comments
Labels: bug, improvement/fix

#117 - Added check_simulation_cell in utils

Pull Request - State: closed - Opened by JosePizarro3 5 months ago - 7 comments

#116 - ruff

Pull Request - State: closed - Opened by JFRudzinski 5 months ago - 1 comment

#115 - Issues with DFT XC extraction

Issue - State: open - Opened by JosePizarro3 5 months ago - 5 comments
Labels: bug

#114 - added previous ff schema from older version

Pull Request - State: open - Opened by JFRudzinski 5 months ago - 6 comments

#113 - Add Force Field Schema

Issue - State: open - Opened by JFRudzinski 5 months ago

#112 - Add `subroutine_name_internal` quantity

Pull Request - State: closed - Opened by ndaelman-hu 5 months ago
Labels: new feature

#111 - Update link

Pull Request - State: closed - Opened by ndaelman-hu 5 months ago - 1 comment
Labels: bug, documentation

#110 - Using HDF5Dataset for Greens functions properties

Issue - State: open - Opened by JosePizarro3 6 months ago
Labels: improvement/fix

#109 - Add `ElectronicGreensFunction` and `ElectronicSelfEnergy` properties

Pull Request - State: closed - Opened by JosePizarro3 6 months ago - 1 comment

#108 - Variables not included for properties when class is initialized in parent normalization

Issue - State: open - Opened by JFRudzinski 6 months ago - 4 comments
Labels: bug, question

#107 - Allowing 3.11 python version

Pull Request - State: closed - Opened by JosePizarro3 6 months ago - 3 comments

#106 - Allowing 3.11 python version

Issue - State: closed - Opened by JosePizarro3 6 months ago
Labels: new feature

#105 - Add Hamiltonian components to the ModelMethod

Issue - State: open - Opened by ndaelman-hu 6 months ago - 3 comments
Labels: new feature, question

#104 - Schema for magnetic symmetry groups

Issue - State: open - Opened by JosePizarro3 7 months ago - 1 comment
Labels: improvement/fix

#103 - Simmetry class improvement

Issue - State: open - Opened by aalbino2 7 months ago - 10 comments
Labels: good first issue, improvement/fix

#102 - 101 complete basis set migration

Pull Request - State: closed - Opened by ndaelman-hu 7 months ago - 11 comments
Labels: new feature

#101 - Complete Basis Set Migration

Issue - State: closed - Opened by ndaelman-hu 7 months ago - 3 comments
Labels: new feature

#100 - Moving simulation workflow definitions to this repo

Issue - State: open - Opened by JosePizarro3 7 months ago - 9 comments
Labels: new feature

#99 - Adding isort for the formatting

Pull Request - State: closed - Opened by JosePizarro3 7 months ago - 1 comment

#98 - Adding isort for the formatting

Issue - State: closed - Opened by JosePizarro3 7 months ago
Labels: improvement/fix

#97 - Fixing repo for release

Pull Request - State: closed - Opened by JosePizarro3 7 months ago - 2 comments

#95 - Improved README

Pull Request - State: closed - Opened by JosePizarro3 8 months ago - 1 comment

#94 - Fix README

Issue - State: closed - Opened by JosePizarro3 8 months ago
Labels: bug

#93 - Further abstraction in ModelMethod

Pull Request - State: closed - Opened by JosePizarro3 8 months ago - 2 comments

#92 - Further abstraction in ModelMethod

Issue - State: closed - Opened by JosePizarro3 8 months ago
Labels: improvement/fix

#91 - create base structure for energies

Pull Request - State: closed - Opened by JFRudzinski 8 months ago - 3 comments

#90 - Version tag

Pull Request - State: closed - Opened by JosePizarro3 8 months ago - 3 comments

#90 - Version tag

Pull Request - State: closed - Opened by JosePizarro3 8 months ago - 3 comments

#88 - Adapting new entry points structure

Pull Request - State: closed - Opened by JosePizarro3 8 months ago - 11 comments

#87 - 28 add md relevant outputs

Pull Request - State: closed - Opened by JFRudzinski 8 months ago - 9 comments

#86 - Implement HDF5datasets for potentially large quantities

Issue - State: open - Opened by JFRudzinski 8 months ago
Labels: improvement/fix

#85 - Adding `category` to physical properties

Issue - State: open - Opened by JosePizarro3 8 months ago - 1 comment
Labels: improvement/fix

#84 - Add unit testing

Pull Request - State: closed - Opened by JosePizarro3 8 months ago - 1 comment

#83 - Change name of the repo

Pull Request - State: closed - Opened by JosePizarro3 8 months ago

#82 - Hotfix on rank assignement for physical properties

Pull Request - State: closed - Opened by JosePizarro3 8 months ago - 1 comment

#81 - Adapting the new entrypoints plugin mechanism and changing name of repo and package

Pull Request - State: closed - Opened by JosePizarro3 8 months ago - 1 comment

#80 - Where does `dos_integrator.py` go?

Issue - State: open - Opened by JosePizarro3 9 months ago
Labels: new feature, question

#79 - Add `SpectralFunction` property

Issue - State: open - Opened by JosePizarro3 9 months ago
Labels: new feature

#78 - Add `FermiSurface` property

Issue - State: open - Opened by JosePizarro3 9 months ago - 3 comments
Labels: improvement/fix

#77 - Fix the normalization in spectral profile module with new BandStructure schema

Issue - State: open - Opened by JosePizarro3 9 months ago
Labels: improvement/fix

#76 - added branch composition to the modelsystem normalizer

Pull Request - State: closed - Opened by JFRudzinski 9 months ago - 14 comments

#73 - ModelSystem for H5MD

Issue - State: closed - Opened by JFRudzinski 9 months ago
Labels: improvement/fix

#72 - Add DielectricFunction properties

Pull Request - State: closed - Opened by JosePizarro3 9 months ago - 8 comments

#71 - KSpace definition

Pull Request - State: closed - Opened by JosePizarro3 9 months ago - 4 comments

#70 - initialized the force field schema

Pull Request - State: closed - Opened by JFRudzinski 9 months ago - 2 comments

#69 - `KSpace` definition

Issue - State: closed - Opened by JosePizarro3 9 months ago
Labels: improvement/fix

#68 - Changing grid_points for points in Variables

Pull Request - State: closed - Opened by JosePizarro3 9 months ago - 1 comment

#67 - Changing `grid_points` for `points` in `Variables`

Issue - State: closed - Opened by JosePizarro3 9 months ago
Labels: bug

#66 - Move config tolerances to utils

Pull Request - State: closed - Opened by JosePizarro3 9 months ago - 8 comments

#65 - Move config tolerances to utils

Issue - State: closed - Opened by JosePizarro3 9 months ago - 1 comment
Labels: improvement/fix

#64 - Adapting the new entrypoints plugin mechanism and changing name of repo and package

Issue - State: closed - Opened by JosePizarro3 9 months ago - 8 comments
Labels: improvement/fix

#63 - Add ElectronicEigenvalues and ElectronicBandStructure properties

Pull Request - State: closed - Opened by JosePizarro3 9 months ago - 5 comments

#62 - Extract electronic properties from HoppingMatrix

Issue - State: open - Opened by JosePizarro3 9 months ago
Labels: new feature

#61 - Fix `HoppingMatrix` with new schema

Pull Request - State: closed - Opened by JosePizarro3 9 months ago - 2 comments

#60 - Fix `HoppingMatrix` with new schema

Issue - State: closed - Opened by JosePizarro3 9 months ago
Labels: improvement/fix

GitHub / nomad-coe/nomad-simulations issues and pull requests