Merge requests · nomad-lab / nomad-FAIR · GitLab

Draft: Resolve "Problems with Gromacs parser from umbrella sampling simulation"

!1430 · created Aug 03, 2023 by Joseph Rudzinski
Area C parsers
- Closed
- 1
updated Aug 09, 2023
fixed storage of times in archive_to_universe, and recoded Rg value calc and...

!1437 · created Aug 09, 2023 by Joseph Rudzinski
Area C parsers
- Merged
- 71
updated Aug 11, 2023
eDMFT parser and revisit DMFT metainfo 3 of 4 checklist items completed

!1440 · created Aug 10, 2023 by Jose Pizarro
Area C feature refactor
- Merged
- 39
- Approved
updated Sep 05, 2023
fixed

!1448 · created Aug 17, 2023 by Joseph Rudzinski
Area C
updated Aug 17, 2023
New DOS schema

!1449 · created Aug 23, 2023 by Jose Pizarro
Area C feature
- Merged
- 198
- Approved
updated Oct 31, 2023
Add check for `normalization_factors` for the `Normalize intensities` optino...

!1459 · created Sep 08, 2023 by Nathan Daelman
Area C UX feature gui
- Merged
- 4
updated Sep 11, 2023
Minor fix solid dmft

!1464 · created Sep 15, 2023 by Jose Pizarro
Area C bugfixes
updated Sep 26, 2023
Resolve "New thermostat metadata needed for OpenMX parsing of MD data"

!1466 · created Sep 18, 2023 by Joseph Rudzinski
Area C
- Merged
- 18
updated Sep 21, 2023
Resolve "Implement ordering of simulation workflow tasks by execution time"

!1474 · created Sep 26, 2023 by Alvin Noe Ladines
Area C normalizers workflow
- Merged
- 4
updated Oct 03, 2023
Resolve "Add bond list and generalize interactions in gromacs and lammps"

!1526 · created Oct 31, 2023 by Joseph Rudzinski
Area C
- Merged
- 50
updated Nov 07, 2023
Add computational core-hole metadata

!1553 · created Nov 15, 2023 by Nathan Daelman
Area C feature
- Merged
- 112
- Approved
updated Dec 20, 2023
Add kmc method name

!1563 · created Nov 28, 2023 by Nathan Daelman
Area C metainfo
- Merged
- 4
updated Dec 14, 2023
1547-add-support-for-h5md-files

!1601 · created Dec 19, 2023 by Joseph Rudzinski
Area C
- Merged
- 24
updated Jan 17, 2024
Draft: refactor run.system

!1623 · created Jan 04, 2024 by Nathan Daelman
Area C datamodel refactor
- Closed
updated Jan 04, 2024
Draft: Refactor run.system as a base section

!1624 · created Jan 04, 2024 by Nathan Daelman
Area C datamodel refactor
- Closed
- 3
updated Jan 29, 2024
added example function to calc summed mass from comp model

!1626 · created Jan 08, 2024 by Joseph Rudzinski
Area C bug
- Merged
- 51
updated Feb 15, 2024
Adding magres parsing and schema

!1632 · created Jan 16, 2024 by Jose Pizarro
Area C parsers
- Merged
- 13
- Approved
updated Feb 07, 2024
Add molpro parser

!1640 · created Jan 19, 2024 by Nathan Daelman
Area C metainfo parsers
- 14
updated Feb 16, 2024
Fixed CP2K

!1659 · created Feb 05, 2024 by Jose Pizarro
Area C bugfixes
- Merged
- Approved
updated Feb 06, 2024
Draft: Full refactoring of `run` into `data`

!1704 · created Mar 05, 2024 by Jose Pizarro
Area C datamodel refactor
- Closed
- 1
updated Jun 27, 2024

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