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MineralsCloud
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Express.jl
Express: a high-level, extensible workflow framework for accelerating ab initio calculations for the materials science community
https://mineralscloud.github.io/Express.jl/
GNU General Public License v3.0
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Rewrite `buildjob` & add `BuildCmd`, `MakeInput`, `EosFit`, etc
#54
singularitti
closed
3 years ago
0
Where should I export the interface functions?
#53
singularitti
closed
3 years ago
0
Make `makeinput` more extensible
#52
singularitti
closed
3 years ago
0
Make `makeinput` more extensible?
#51
singularitti
closed
3 years ago
3
Add some `Phonon` features
#50
singularitti
closed
3 years ago
0
How can `_makeinput` take variable arguments?
#49
singularitti
closed
3 years ago
1
Add `buildworkflow`
#48
singularitti
closed
3 years ago
0
Add some `buildjob` methods in `EosFitting` module
#47
singularitti
closed
3 years ago
0
Change `outdir` to `outdir * mktempdir()`
#46
singularitti
closed
4 years ago
0
Change `outdir` to `outdir * mktempdir()`
#45
singularitti
closed
4 years ago
1
Automatic JuliaFormatter.jl run
#44
github-actions[bot]
closed
4 years ago
0
Automatic JuliaFormatter.jl run
#43
github-actions[bot]
closed
4 years ago
0
Automatic JuliaFormatter.jl run
#42
github-actions[bot]
closed
4 years ago
0
Add Docker support, add 1 example: GaN
#41
singularitti
closed
4 years ago
0
A thorough change
#40
singularitti
closed
4 years ago
0
Redesign some API in `Jobs` module
#39
singularitti
closed
4 years ago
1
`cell_volume` should accept `cell_parameter`
#38
searchengineorientprogramming
closed
4 years ago
1
using `QuantumESPRESSP.Cards`
#37
searchengineorientprogramming
closed
4 years ago
1
Move all helpers to QuantumESPRESSOHelpers.jl
#36
singularitti
closed
4 years ago
0
Implement some `step`s for the Wizard
#35
singularitti
closed
4 years ago
0
Finish `namelist_helper`, add `card_helper` & `input_helper`
#34
singularitti
closed
4 years ago
0
Add `phonon` namelist into `wizard`
#33
searchengineorientprogramming
closed
4 years ago
1
Add colors to prompts of the wizard
#32
singularitti
closed
4 years ago
0
Add `Electrons`,`ions`,`cell` namelist into wizard
#31
searchengineorientprogramming
closed
4 years ago
1
Refine `generate_path` method
#30
searchengineorientprogramming
closed
4 years ago
2
Change `cell_parameters.data` to `cell_parameters`
#29
searchengineorientprogramming
closed
4 years ago
1
Change `pseudopotentials` to `potentials`
#28
searchengineorientprogramming
closed
4 years ago
0
Use new schemes in QuantumESPRESSOBase.jl & QuantumESPRESSOParsers.jl
#27
singularitti
closed
4 years ago
1
Add `query`, etc., APIs to submit, check and schedule jobs
#26
singularitti
closed
4 years ago
1
Fix bug in calling `cell_parameters.data`
#25
searchengineorientprogramming
closed
5 years ago
0
Add unit to `EquationOfStateFitting`
#24
singularitti
closed
5 years ago
1
Add units to `update_alat_press` in module `EquationOfStateFitting`
#23
singularitti
closed
5 years ago
3
Fix using `Find` problem
#22
searchengineorientprogramming
closed
5 years ago
0
Add comment on `.asr` as #TODO
#21
searchengineorientprogramming
closed
5 years ago
0
test
#20
searchengineorientprogramming
closed
5 years ago
1
Add `phonon` express
#19
searchengineorientprogramming
closed
5 years ago
0
Add `include` for `Phonon.jl`
#18
searchengineorientprogramming
closed
5 years ago
1
Fix `EquationOfStateFitting` import problem
#17
searchengineorientprogramming
closed
5 years ago
1
Add GitHub action greetings.yml
#16
singularitti
closed
5 years ago
0
Implement module `Phonon` for phonon calculation
#15
singularitti
closed
5 years ago
1
Add a lot new features
#14
singularitti
closed
5 years ago
0
Feature/style
#13
singularitti
closed
5 years ago
0
Rewrite `EquationOfStateFitting` module
#12
singularitti
closed
5 years ago
0
Change `update_alat_press`
#11
singularitti
closed
5 years ago
0
Develop
#10
searchengineorientprogramming
closed
5 years ago
1
Add `volumedata` parameter for `findvolume`
#9
searchengineorientprogramming
closed
5 years ago
0
Refactor module `EquationOfStateFitting` following JuMP style guide
#8
singularitti
closed
5 years ago
0
Merge pull request #1 from MineralsCloud/develop
#7
searchengineorientprogramming
closed
5 years ago
0
Merge pull request #1 from MineralsCloud/develop
#6
searchengineorientprogramming
closed
5 years ago
0
Add module `BandStructure`
#5
singularitti
closed
5 years ago
0
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