From 2a65a113ece672d6e39f68cd83ff54f9c12badd7 Mon Sep 17 00:00:00 2001 From: Albert Engstfeld Date: Mon, 20 Nov 2023 21:56:18 +0100 Subject: [PATCH 1/6] Changed from echemdb to unitpackage --- environment.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/environment.yml b/environment.yml index dfbcd33ff..5ab7768c3 100644 --- a/environment.yml +++ b/environment.yml @@ -5,7 +5,7 @@ channels: dependencies: - astropy - black - - echemdb>=0.6.0,<0.7.0 + - unitpackage>=0.7.1,<0.8.0 - isort - make # In early 2022 we had trouble with some recent versions of mkdocs. To work around this issue, we pin mkdocs versions exactly. This pin can likely be relaxed again. From 286ea548fa1ff9e54fc9d93a4a29fd60c6e3ef16 Mon Sep 17 00:00:00 2001 From: Albert Engstfeld Date: Mon, 20 Nov 2023 22:13:03 +0100 Subject: [PATCH 2/6] change module names --- website/generator/database.py | 18 +++++++++--------- 1 file changed, 9 insertions(+), 9 deletions(-) diff --git a/website/generator/database.py b/website/generator/database.py index 5bf8c6959..86f014658 100644 --- a/website/generator/database.py +++ b/website/generator/database.py @@ -15,34 +15,34 @@ """ # ******************************************************************** -# This file is part of echemdb. +# This file is part of echemdb-website. # -# Copyright (C) 2021 Albert Engstfeld +# Copyright (C) 2021-2023 Albert Engstfeld # Copyright (C) 2021 Johannes Hermann # Copyright (C) 2021-2022 Julian Rüth # Copyright (C) 2021 Nicolas Hörmann # -# echemdb is free software: you can redistribute it and/or modify +# echemdb-website is free software: you can redistribute it and/or modify # it under the terms of the GNU General Public License as published by # the Free Software Foundation, either version 3 of the License, or # (at your option) any later version. # -# echemdb is distributed in the hope that it will be useful, +# echemdb-website is distributed in the hope that it will be useful, # but WITHOUT ANY WARRANTY; without even the implied warranty of # MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the # GNU General Public License for more details. # # You should have received a copy of the GNU General Public License -# along with echemdb. If not, see . +# along with echemdb-website. If not, see . # ******************************************************************** import os.path -import echemdb.cv.cv_database -import echemdb.local +import unitpackage.cv.cv_collection +import unitpackage.local -packages = echemdb.local.collect_datapackages( +packages = unitpackage.local.collect_datapackages( os.path.normpath(os.path.join(os.path.dirname(__file__), "..", "..", "data")) ) -cv = echemdb.cv.cv_database.CVDatabase(packages) +cv = unitpackage.cv.cv_collection.CVCollection(packages) From dc00292a46a8a17dd27fa474da78a0cffb18a71a Mon Sep 17 00:00:00 2001 From: Albert Engstfeld Date: Mon, 20 Nov 2023 22:51:04 +0100 Subject: [PATCH 3/6] Fix links --- README.md | 4 ++-- pages/about.md | 2 +- pages/index.md | 1 + 3 files changed, 4 insertions(+), 3 deletions(-) diff --git a/README.md b/README.md index 276973b1a..64c11f460 100644 --- a/README.md +++ b/README.md @@ -1,12 +1,12 @@ The [echemdb repository](https://github.com/echemdb/website) contains high quality experimental and theoretical data on electrochemical systems. The standardized and validated data displayed on the [projects -website](https://echemdb.github.io/website/) so far is from the community and +website](https://www.echemdb.org/) so far is from the community and publications aiming at fullfilling the [FAIR principles](https://www.go-fair.org/fair-principles/). The repository can be browsed on [our -websites](https://echemdb.github.io/website/) or explored with a [Python +websites](https://www.echemdb.org/) or explored with a [Python API](https://github.com/echemdb/echemdb). # For developers diff --git a/pages/about.md b/pages/about.md index 7d488aa23..9d0d19edb 100644 --- a/pages/about.md +++ b/pages/about.md @@ -71,7 +71,7 @@ Please [leave us a message](https://github.com/orgs/echemdb/discussions) if you are interested in contributing to the echemDB. You could get started by [digitizing some published data](https://echemdb.github.io/svgdigitizer/workflow.html) -in your area of research or by extending any of the pages of the [echemDB website](https://echemdb.github.io/website/). +in your area of research or by extending any of the pages of the [echemDB website](https://www.echemdb.org/). If your interest is outside of cyclic voltammograms or electrochemistry, we would also be thrilled to hear about your ideas to extend these projects to other areas. diff --git a/pages/index.md b/pages/index.md index 144e3dca9..d5f310396 100644 --- a/pages/index.md +++ b/pages/index.md @@ -67,6 +67,7 @@ from published figures, where machine-readable data is not available. [→ Learn more](https://echemdb.github.io/svgdigitizer/) + [→ Digitize a plot for echemdb](https://echemdb.github.io/svgdigitizer/workflow.html) From cfc8501156e6e8153124ca50122b03a2eed23ee7 Mon Sep 17 00:00:00 2001 From: Albert Engstfeld Date: Mon, 20 Nov 2023 22:55:44 +0100 Subject: [PATCH 4/6] Add autotag to index --- pages/about.md | 16 +- .../images/autotag/home_autotag_metadata.png | Bin 0 -> 29513 bytes .../images/autotag/home_autotag_metadata.svg | 188 ++++++++++++++++++ pages/index.md | 13 ++ 4 files changed, 209 insertions(+), 8 deletions(-) create mode 100644 pages/images/autotag/home_autotag_metadata.png create mode 100644 pages/images/autotag/home_autotag_metadata.svg diff --git a/pages/about.md b/pages/about.md index 7d488aa23..ccbfcef72 100644 --- a/pages/about.md +++ b/pages/about.md @@ -1,6 +1,6 @@ # About the project -The echemDB projects aim at standardizing experimental and theoretical 3D or time series data +The echemdb projects aim at standardizing experimental and theoretical 3D or time series data according to the [FAIR principles](https://www.go-fair.org/fair-principles/). Ultimately, this approach allows for a seamless comparison of published data with laboratory-derived data and theoretical models. @@ -12,7 +12,7 @@ which are often not machine-readable. More specifically, research data often sto usually do not contain information on the units of the axis/columns or contain metadata annotating and describing the data. -To solve these issues, in a first step the authors of echemDB limit themselves to a popular research +To solve these issues, in a first step the authors of echemdb limit themselves to a popular research field of electrochemistry. In recent decades, the study of the electrochemical properties of well-defined single crystal electrodes by cyclic voltammetry has played a crucial role in the fundamental understanding of more @@ -22,7 +22,7 @@ within the community. ## Standardization -To standardize CVS data the authors of echemDB adopt +To standardize CVS data the authors of echemdb adopt the [frictionless datapackage](https://specs.frictionlessdata.io/data-package/#introduction) structure. According to frictionless a data package consists of: @@ -34,7 +34,7 @@ According to frictionless a data package consists of: The frictionless resource descriptors are enhanced by -The echemDB authors augmented the frictionless schema, by adding +The echemdb authors augmented the frictionless schema, by adding * units, allowing for simple unit transformations or data manipulation. * metadata describing a resource within the package. @@ -55,7 +55,7 @@ and enabling seamless integration into existing workflows. ## Reusability -In order to improve the reusability of published data, the authors of echemDB created +In order to improve the reusability of published data, the authors of echemdb created [svgdigitizer](https://echemdb.github.io/svgdigitizer/), a tool allowing for digitizing any kind of published 2D plots from carefully prepared SVG files. This approach has some superior functionalities compared to other tools, for example, @@ -68,10 +68,10 @@ By providing a set of metadata, the digitized data can directly be stored as a [ Contributions are always welcome and do not necessarily require programming skills. Please [leave us a message](https://github.com/orgs/echemdb/discussions) -if you are interested in contributing to the echemDB. +if you are interested in contributing to the echemdb. You could get started by [digitizing some published data](https://echemdb.github.io/svgdigitizer/workflow.html) -in your area of research or by extending any of the pages of the [echemDB website](https://echemdb.github.io/website/). +in your area of research or by extending any of the pages of the [echemdb website](https://echemdb.github.io/website/). If your interest is outside of cyclic voltammograms or electrochemistry, we would also be thrilled to hear about your ideas to extend these projects to other areas. @@ -85,7 +85,7 @@ which in combination with the metadata files produce a [unitpackage](https://ech ## Contact -The authors of echemDB are from the fields of experimental and theoretical physical chemistry, +The authors of echemdb are from the fields of experimental and theoretical physical chemistry, as well as from computer science and mathematics. 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z=^}XZhTo7z;`qx+HyS>rI5$Xo{Dg!_Jl6MYYZL86&^EFDs0I1pK<3RP_pk!$rfGYx z*IX_6e_qt)`|psUw3c&Dt_l1M30I5!`ekSHQiy)gZ;wWi<3@4gc2P8B^PiS$=*2+GTwF$+>@C9iDR zBDpB17T#f(^d+qhNw8->3Os);;o3Z2B`{7^llDcO526+1szA8wJZi9)TrmU@0@!Trx{{aO{ist|T literal 0 HcmV?d00001 diff --git a/pages/images/autotag/home_autotag_metadata.svg b/pages/images/autotag/home_autotag_metadata.svg new file mode 100644 index 000000000..5ca951e53 --- /dev/null +++ b/pages/images/autotag/home_autotag_metadata.svg @@ -0,0 +1,188 @@ + + + + + + + + + + + + + + + + + M + + + DAQ + data.csvdata.csv.meta.yaml + + + + + + + + + + + diff --git a/pages/index.md b/pages/index.md index 144e3dca9..5d5b3848f 100644 --- a/pages/index.md +++ b/pages/index.md @@ -58,6 +58,18 @@ renders electrochemical data interoperable.
+![DataAnnotation](./images/autotag/home_autotag_metadata.png) +
+## Automated Data Annotation + +AutotagMetadata is a tool with a GUI for automated tagging of newly created data with metadata +from a template. + +[→ Learn more](https://echemdb.github.io/autotag-metadata/) +
+
+ +
![SVGDigitizer](./images/home_digitizer.png)
## Digitizer @@ -67,6 +79,7 @@ from published figures, where machine-readable data is not available. [→ Learn more](https://echemdb.github.io/svgdigitizer/) + [→ Digitize a plot for echemdb](https://echemdb.github.io/svgdigitizer/workflow.html)
From d225d0b0083a5e50d65a127e83bb480bc32b6688 Mon Sep 17 00:00:00 2001 From: Albert Engstfeld Date: Mon, 20 Nov 2023 23:17:34 +0100 Subject: [PATCH 5/6] improve about page --- pages/about.md | 26 +++++++++++++------------- 1 file changed, 13 insertions(+), 13 deletions(-) diff --git a/pages/about.md b/pages/about.md index 33e0aab06..d547b7bbf 100644 --- a/pages/about.md +++ b/pages/about.md @@ -5,10 +5,9 @@ according to the [FAIR principles](https://www.go-fair.org/fair-principles/). Ultimately, this approach allows for a seamless comparison of published data with laboratory-derived data and theoretical models. -The tools are developed focusing on electrochemical data. -The key issues for compliance with the FAIR principles for these data -are (i) metadata standards and (ii) accessibility to published data -which are often not machine-readable. More specifically, research data often stored as CSV +Key issues for compliance with the FAIR principles are that many research areas lack +(i) metadata standards and (ii) published data is mostly inaccessible or +not machine-readable. More specifically, research data often stored as CSV usually do not contain information on the units of the axis/columns or contain metadata annotating and describing the data. @@ -18,11 +17,12 @@ of the electrochemical properties of well-defined single crystal electrodes by cyclic voltammetry has played a crucial role in the fundamental understanding of more complex three dimensional systems found in more applied research areas or even in application. These materials are very well defined and the measurement principle is also well established -within the community. +within the community. The validity of our approach to other research areas +is illustrated [here](https://echemdb.github.io/rawtofigure/intro.html). ## Standardization -To standardize CVS data the authors of echemdb adopt +To standardize CSV data the authors of echemdb adopt the [frictionless datapackage](https://specs.frictionlessdata.io/data-package/#introduction) structure. According to frictionless a data package consists of: @@ -32,12 +32,11 @@ According to frictionless a data package consists of: > > The Data Package metadata is stored in a “descriptor”. -The frictionless resource descriptors are enhanced by - The echemdb authors augmented the frictionless schema, by adding * units, allowing for simple unit transformations or data manipulation. * metadata describing a resource within the package. + The metadata describes for example the [electrochemical system](https://github.com/echemdb/metadata-schema/blob/main/examples/objects/system.yaml), which contains detailed information about the electrodes or the components of the electrolyte. The metadata also contains information @@ -77,11 +76,12 @@ we would also be thrilled to hear about your ideas to extend these projects to o ## What's next -The collection of metadata for a single measurement in the laboratory is often a tedious task. -We are currently [developing a tool](https://github.com/echemdb/autotag-metadata) -that stores a predefined set of metadata along with the measurement data. -Furthermore we develop file converters for electrochemical data, -which in combination with the metadata files produce a [unitpackage](https://echemdb.github.io/unitpackage/). +We anticipate developing additional tools which help in generating [unitpackages](https://echemdb.github.io/unitpackage/) +or allow for interacting with unitpackages. +The latter comprises common tools for the evaluation of electrochemical data. +We also plan to include other electrochemical data from methods other than cyclic voltammetry in our database, +including data which have been recorded concomitantly, such as disc electrode currents +or mass spectrometry signals. ## Contact From 1f0436493291b7f16688c751130f64be019af945 Mon Sep 17 00:00:00 2001 From: Albert Engstfeld Date: Mon, 20 Nov 2023 23:52:25 +0100 Subject: [PATCH 6/6] ignore linkchecker earnings --- .github/workflows/build.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.github/workflows/build.yml b/.github/workflows/build.yml index 9ff0746b5..43df13027 100644 --- a/.github/workflows/build.yml +++ b/.github/workflows/build.yml @@ -55,7 +55,7 @@ jobs: # We check for broken links: # * ignore fonts.gstatic.com which is mentioned by a link preconnect tag that linkchecker does not parse correctly. # * ignore DOIs since some publishers ban GitHub or bots. - linkchecker --check-extern --no-robots --ignore fonts.gstatic.com --ignore doi.org http://localhost:8880/ --ignore mybinder.org --ignore osti.gov + linkchecker --check-extern --no-robots --ignore fonts.gstatic.com --ignore doi.org http://localhost:8880/ --ignore mybinder.org --ignore osti.gov --no-warnings # We only check links on Linux since we do not want to get flagged because of too many requests by the target websites. if: ${{ matrix.os == 'ubuntu-latest' }} - uses: JamesIves/github-pages-deploy-action@v4.3.3