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Introduce caching for dataframes#13

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Commits on Apr 4, 2023

• MALA inference runs, but new density format crashes the coord_array call

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Commits on Apr 5, 2023

• MALA inference runs fully now

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Commits on Apr 7, 2023

• removed upload-component's fileformat-restriction; added 'UnknownFileTypeError'-exception to catch these new upload-errors | added collapsable for list of uploaded atoms

  

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• removed explicit type-check for .cube

  

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• updated for full inference-implementation

  

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Commits on Apr 9, 2023

• removed old imports

  

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• input-temperature now cast to float before storing; now passing temperature in inference script

  

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Commits on Apr 14, 2023

• Added debug model (so debugging can be done without LAMMPS and QE)

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• Got rid of .cube file dependence for inference

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• Changed atom limit to 200

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Commits on Apr 21, 2023

• Merge remote-tracking branch 'origin/mala_inference' into mala_inference

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• atom list retracted by def. | settings sidebar auto-expanded on "run-mala" | fixed energy-titles | plotted atoms are outlined | removed plot-choice (on a surface level)

  

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Commits on Apr 26, 2023

• removed (hopefully) all traces of volume-plot | fixed outline checkbox/opacity bug | 'optimized' range sliders in tools slightly (except for density)

  

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Commits on May 5, 2023

• test-implementation of high-resolution rangeslider for x-axis-slicing

  

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Commits on Aug 4, 2023

• adjusting "pushable"-value of rangeslider, to achieve ~1-voxel-width for X-cross section

  

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Commits on Aug 6, 2023

• introduced models_list.json || fixed (new) x-cross section reset bug || disabled interactivity with orientation plot

  

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• working on cell-preview after upload

  

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Commits on Aug 9, 2023

• cell-preview needs work

  

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• comment on cell-preview work

  

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Commits on Aug 18, 2023

• 50% of cell-preview done

  

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• visual loading progress after running inference properly implemented - needs better positioning

  

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Commits on Aug 25, 2023

• Atom-/Cell-Preview on upload is implemented

  

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Commits on Aug 27, 2023

• removed hoverlines for atom/cell-preview

  

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Commits on Aug 28, 2023

• equalized methods for plot-crosssections; working on tooltips showing the cs-boundaries

  

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• added TODOs

  

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Commits on Aug 29, 2023

• added cell boundaries for main plot

  

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• 1-layer slicing of the plot now works

  

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• ipmlementing Patch()-feature - settings need work

  

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Commits on Aug 30, 2023

• optimization, bug fixing and todos - outline checkbox bug reappeared, positioning of loading Spinner is last important todo

  

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• outline checkbox bug fixed again; loading spinner position fixed, other minor bug fixes

  

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• removed grid and axis for mainplot, removed grid for cell/ atom preview

  

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• added slider-boundary-indicators for density 'slicing'

  

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Commits on Sep 13, 2023

• Reduced atom size

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• Merge pull request #1 from mala-project/mala_inference

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Commits on Sep 29, 2023

• setup.py and requirements

  

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• setup.py and requirements

  

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• refreshed setup.py | BUG from deprecated use of packaging.version.LegacyVersion in dash uploader

  

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Commits on Oct 3, 2023

• Reworked README.md

  

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• Tiny fix on README.md

  

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• Next tiny fix on README.md

  

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• Next tiny fix on README.md

  

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Commits on Oct 6, 2023

• Reformatting and updating README.md

  

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• Updates to README.md

  

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• Including images in README.md

  

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• reorganized assets

  

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• removed .gitignore

  

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• Delete .gitignore

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• Update README.md title

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• requirements.txt: not as restrictive on newer versions (of some dependencies) as before

  

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• Merge remote-tracking branch 'origin/dev' into dev

  

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• Fixed "edit" and "reset" buttons; still open to improvement

  

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Commits on Oct 9, 2023

• less restrictive requirements.txt

  

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• fix on bot-canvas-button not closing + idea for upload-modal not closing bug

  

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Commits on Oct 16, 2023

• Update README.md

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• Getting ready for release: changed default particle size; changed edit/reset-button size;

  

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• Merge remote-tracking branch 'origin/dev' into dev

  

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Commits on Oct 20, 2023

• Update README.md

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• Update README.md

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• restructuring files

  

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• restructuring files

  

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• using ase.Atoms.todict and fromdict to store Atoms-Obj, instead of reading it in twice from file (once on upload, once on inference)

  

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• added doc

  

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• auto-delete of uploaded file after it's read by ASE

  

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• changed upload path in accordance to new project-structure

  

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Commits on Oct 29, 2023

• cleaning up debug prints || added favicon, updated logos

  

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• comments

  

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Commits on Oct 31, 2023

• introducing components for readability of app.py

  

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• comments and fiddling with orientation-plot updates

  

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• extracted buttons to their respective components

  

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• corrected image path for README.md

  

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• corrected image path for README.md

  

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Commits on Nov 13, 2023

• fixed (cached) logo

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Commits on Nov 20, 2023

• Refactored plot-tools into separate file | tried refactoring callbacks into separate file -> caused performance problems | reformatted project using Black

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Commits on Nov 24, 2023

• added dependencies for performance improvements

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Commits on Dec 17, 2023

• simplyfied toggle_menu_offcanvas; renamed some components

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• renamed settings and its button for clarity

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Commits on Dec 19, 2023

• Hotfix so that TEM is optional

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Commits on Dec 28, 2023

• Implemented functions to save inference output to

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• Fixed path in inference script

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• Merge branch 'dev' of github.com:mala-project/malaWeb into dev

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• refactored directory "models" | added model_paths.json |

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Commits on Dec 29, 2023

• Disabled "run-mala"-button after activation to prevent running MALA multiple times

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• Removed print statements

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Commits on Dec 31, 2023

• Fixed JS-console warnings, mostly for style name-conventions

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• Introducing clientside callback for update_tools (wip) || removed print statements

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Commits on Jan 1, 2024

• working on clientside callback

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Commits on Jan 3, 2024

• update clientside callback for update_tools (wip)

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Commits on Jan 4, 2024

• Fixed upload path

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• working on clientside callback

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• Merge remote-tracking branch 'origin/dev' into dev

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• working external clientside_callback

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• Merge remote-tracking branch 'origin/dev' into dev

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• working on clientside callback

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• rolling back update_tools changes

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• deleting temp files

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• cherry picked to reset update_tools changes

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• cleaned up slider indicator updates

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• Added session_id-parameter for saving .cube at correct location (expecting "inference_data.cube" as name

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• Added component and callback for downloading data created by inference

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• Disabled data-download after data-reset

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• Fixed bug of plot not updating after running inference on already uploaded, infered and plotted data (via edit-button)

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• Changed default size options | added dcc.Download-component and buttons

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Commits on Jan 5, 2024

• .gitignore updates

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• Merge branch 'dev' of github.com:mala-project/malaWeb into dev

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• added settings.json export and download; path need adjustment to session

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Commits on Jan 6, 2024

• implemented session-path for settings.json creation (and download)

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Commits on Jan 7, 2024

• included tools in config export and import | only updating backend data by importing config for now

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• messing around with application of imported config and sliders

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Commits on Jan 19, 2024

• config-import now to front-end, which triggers update_config_store (opposed to importing to that and not updating frontend as before)

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Commits on Jan 20, 2024

• refactoring CSS properties

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• config import and export now include cam

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• WIP: File-creation on Download-Request

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Commits on Jan 26, 2024

• Add docstring; Bug-hunting; Reformatting; Renaming

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• Merge remote-tracking branch 'origin/dev' into dev

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Commits on Mar 9, 2024

• Refactored model_list.json and model_paths.json to one file; save_dos_to_file (in session fodler) on dataframe_update

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Commits on Mar 20, 2024

• Refactored reset_sliders to use match-case; tested individual slider_reset-callbacks: Slower for some reason

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Commits on May 18, 2024

• add to gitignore

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• merge-conf

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• Add comment for starting up gunicorn

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Commits on May 19, 2024

• edit comments

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• clientside cb versuche

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• implement dataframe caching

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• caching mit gunicorn

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Commits on May 20, 2024

• implement session-relation to caching

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• finish up caching by deleting old dcc.store references

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• rol back clientside_callbacks.js for upcoming branch

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• gitignore cache-directory content

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• clean up temp-files, old docker tries, etc

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• re-add model file for MALA

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• set cache-threshold for 20 concurrent users

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• add gunicorn as -; fix vulnerable dependencies

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• design adjustments (alignment, proper use of icons, color-schema, ...)

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Commits on May 24, 2024

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Commits on Jun 8, 2024

• update ignore

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Commits on Jun 9, 2024

• switch to graph_object 3d_scatter

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Commits on Jun 11, 2024

• remove pycache

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• finish clean up of cache and idea files

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• add new test_data for debug inference

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• make marker size absolute for main trace of scatter

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• apply absolute size to atoms preview

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Commits on Jun 21, 2024

• remove caching; remove draggable slicing

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• Move setups for docker

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• back to old debug data; resize atoms

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Commits on Jun 23, 2024

• clean up unused parameter session_id; add TODO for problem saving files

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• reset standard particle_size in Main-plot; refactor ase.Atoms_to_df conversion to utils.py; tie up some loose ends

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• fix wrong download path

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• fix wrong download path2

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• fix version in setup.py

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• fix branch in setup.py

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• remove old debug data; remove unused clientside_callbacks.js

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• refactor model_list to config file, including atom-limit and move it to src. Clean up inference_script. Dynamic atom_limit-warning and corrected wording

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• open cfg in read mode

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• Dockerfile, .yaml, refactor req.txt

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Commits on Jun 24, 2024

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• restructure according to https://github.com/bradley-erickson/dash-app-structure/tree/main

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• fixing imports for previous packaging

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• Merge remote-tracking branch 'origin/dev' into dev

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Commits on Jul 4, 2024

• add test input data

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