From c43008382ca8d7c0eacf3cacc704b86c1f32141a Mon Sep 17 00:00:00 2001 From: Uwe Hernandez Acosta Date: Mon, 17 Nov 2025 11:56:11 +0100 Subject: [PATCH] renaming: MatterModels -> ElectronicSturctureModels --- .copier-answers.yml | 4 ++-- .github/ISSUE_TEMPLATE/10-bug-report.yml | 6 ++--- .github/ISSUE_TEMPLATE/20-feature-request.yml | 6 ++--- .github/ISSUE_TEMPLATE/30-usage.yml | 8 +++---- .github/ISSUE_TEMPLATE/99-general.yml | 6 ++--- .github/ISSUE_TEMPLATE/config.yml | 2 +- .github/PULL_REQUEST_TEMPLATE.md | 6 +++-- .github/workflows/Docs.yml | 6 ++--- .lychee.toml | 8 +++---- CITATION.cff | 2 +- Project.toml | 2 +- README.md | 22 +++++++++---------- docs/Project.toml | 2 +- docs/make.jl | 14 ++++++------ docs/src/90-contributing.md | 4 ++-- docs/src/91-developer.md | 16 +++++++------- docs/src/95-reference.md | 2 +- docs/src/index.md | 6 ++--- ...Models.jl => ElectronicStructureModels.jl} | 2 +- test/electron_system/ideal.jl | 18 +++++++-------- test/electron_system/interacting.jl | 10 ++++----- test/electron_system/screening.jl | 8 +++---- test/runtests.jl | 2 +- test/test-basic-test.jl | 4 ++-- test/test-lookup.jl | 16 +++++++------- 25 files changed, 91 insertions(+), 91 deletions(-) rename src/{MatterModels.jl => ElectronicStructureModels.jl} (98%) diff --git a/.copier-answers.yml b/.copier-answers.yml index 6abcbbf..3fa2f54 100644 --- a/.copier-answers.yml +++ b/.copier-answers.yml @@ -25,11 +25,11 @@ CodeOfConductContact: u.hernandez@hzdr.de ConfigIndentation: 2 JuliaIndentation: 4 JuliaMinCIVersion: lts -JuliaMinVersion: '1.10' +JuliaMinVersion: "1.10" License: MIT LicenseCopyrightHolders: Uwe Hernandez Acosta MarkdownIndentation: 2 -PackageName: MatterModels +PackageName: ElectronicStructureModels PackageOwner: JuliaXRTS PackageUUID: 89b7eb7d-0b8d-5078-86d5-4a0f481f2984 RunJuliaNightlyOnCI: false diff --git a/.github/ISSUE_TEMPLATE/10-bug-report.yml b/.github/ISSUE_TEMPLATE/10-bug-report.yml index 1eebfe2..40f984c 100644 --- a/.github/ISSUE_TEMPLATE/10-bug-report.yml +++ b/.github/ISSUE_TEMPLATE/10-bug-report.yml @@ -10,9 +10,9 @@ body: Please, before submitting, make sure that: - - There is not an [existing issue](https://github.com/JuliaXRTS/MatterModels.jl/issues) with the same question - - You have read the [contributing guide](https://JuliaXRTS.github.io/MatterModels.jl/dev/90-contributing/) - - You are following the [code of conduct](https://github.com/JuliaXRTS/MatterModels.jl/blob/main/CODE_OF_CONDUCT.md) + - There is not an [existing issue](https://github.com/JuliaXRTS/ElectronicStructureModels.jl/issues) with the same question + - You have read the [contributing guide](https://JuliaXRTS.github.io/ElectronicStructureModels.jl/dev/90-contributing/) + - You are following the [code of conduct](https://github.com/JuliaXRTS/ElectronicStructureModels.jl/blob/main/CODE_OF_CONDUCT.md) The form below should help you in filling out this issue. - type: textarea id: description diff --git a/.github/ISSUE_TEMPLATE/20-feature-request.yml b/.github/ISSUE_TEMPLATE/20-feature-request.yml index b03b0f3..d0e85ae 100644 --- a/.github/ISSUE_TEMPLATE/20-feature-request.yml +++ b/.github/ISSUE_TEMPLATE/20-feature-request.yml @@ -8,9 +8,9 @@ body: Please, before submitting, make sure that: - - There is not an [existing issue](https://github.com/JuliaXRTS/MatterModels.jl/issues) with the same question - - You have read the [contributing guide](https://JuliaXRTS.github.io/MatterModels.jl/dev/90-contributing/) - - You are following the [code of conduct](https://github.com/JuliaXRTS/MatterModels.jl/blob/main/CODE_OF_CONDUCT.md) + - There is not an [existing issue](https://github.com/JuliaXRTS/ElectronicStructureModels.jl/issues) with the same question + - You have read the [contributing guide](https://JuliaXRTS.github.io/ElectronicStructureModels.jl/dev/90-contributing/) + - You are following the [code of conduct](https://github.com/JuliaXRTS/ElectronicStructureModels.jl/blob/main/CODE_OF_CONDUCT.md) The form below should help you in filling out this issue. - type: textarea id: description diff --git a/.github/ISSUE_TEMPLATE/30-usage.yml b/.github/ISSUE_TEMPLATE/30-usage.yml index 748e869..18c89b0 100644 --- a/.github/ISSUE_TEMPLATE/30-usage.yml +++ b/.github/ISSUE_TEMPLATE/30-usage.yml @@ -9,10 +9,10 @@ body: Please, before submitting, make sure that: - - You have checked the [documentation](https://JuliaXRTS.github.io/MatterModels.jl) and haven't found enough information - - There is not an [existing issue](https://github.com/JuliaXRTS/MatterModels.jl/issues) with the same question - - You have read the [contributing guide](https://JuliaXRTS.github.io/MatterModels.jl/dev/90-contributing/) - - You are following the [code of conduct](https://github.com/JuliaXRTS/MatterModels.jl/blob/main/CODE_OF_CONDUCT.md) + - You have checked the [documentation](https://JuliaXRTS.github.io/ElectronicStructureModels.jl) and haven't found enough information + - There is not an [existing issue](https://github.com/JuliaXRTS/ElectronicStructureModels.jl/issues) with the same question + - You have read the [contributing guide](https://JuliaXRTS.github.io/ElectronicStructureModels.jl/dev/90-contributing/) + - You are following the [code of conduct](https://github.com/JuliaXRTS/ElectronicStructureModels.jl/blob/main/CODE_OF_CONDUCT.md) The form below should help you in filling out this issue. - type: textarea id: description diff --git a/.github/ISSUE_TEMPLATE/99-general.yml b/.github/ISSUE_TEMPLATE/99-general.yml index 5113c30..f969388 100644 --- a/.github/ISSUE_TEMPLATE/99-general.yml +++ b/.github/ISSUE_TEMPLATE/99-general.yml @@ -8,9 +8,9 @@ body: Please, before submitting, make sure that: - - There is not an [existing issue](https://github.com/JuliaXRTS/MatterModels.jl/issues) with the same question - - You have read the [contributing guide](https://JuliaXRTS.github.io/MatterModels.jl/dev/90-contributing/) - - You are following the [code of conduct](https://github.com/JuliaXRTS/MatterModels.jl/blob/main/CODE_OF_CONDUCT.md) + - There is not an [existing issue](https://github.com/JuliaXRTS/ElectronicStructureModels.jl/issues) with the same question + - You have read the [contributing guide](https://JuliaXRTS.github.io/ElectronicStructureModels.jl/dev/90-contributing/) + - You are following the [code of conduct](https://github.com/JuliaXRTS/ElectronicStructureModels.jl/blob/main/CODE_OF_CONDUCT.md) The form below should help you in filling out this issue. - type: textarea id: description diff --git a/.github/ISSUE_TEMPLATE/config.yml b/.github/ISSUE_TEMPLATE/config.yml index 7d872fa..931f646 100644 --- a/.github/ISSUE_TEMPLATE/config.yml +++ b/.github/ISSUE_TEMPLATE/config.yml @@ -1,5 +1,5 @@ blank_issues_enabled: false contact_links: - name: Discussions - url: https://github.com/JuliaXRTS/MatterModels.jl/discussions + url: https://github.com/JuliaXRTS/ElectronicStructureModels.jl/discussions about: Create and follow discussions here diff --git a/.github/PULL_REQUEST_TEMPLATE.md b/.github/PULL_REQUEST_TEMPLATE.md index ef89023..e0b34f8 100644 --- a/.github/PULL_REQUEST_TEMPLATE.md +++ b/.github/PULL_REQUEST_TEMPLATE.md @@ -1,5 +1,5 @@ + Closes # @@ -21,7 +22,8 @@ There is no related issue. -- [ ] I am following the [contributing guidelines](https://github.com/JuliaXRTS/MatterModels.jl/blob/main/docs/src/90-contributing.md) + +- [ ] I am following the [contributing guidelines](https://github.com/JuliaXRTS/ElectronicStructureModels.jl/blob/main/docs/src/90-contributing.md) - [ ] Tests are passing - [ ] Lint workflow is passing - [ ] Docs were updated and workflow is passing diff --git a/.github/workflows/Docs.yml b/.github/workflows/Docs.yml index a1c78cc..0417fdd 100644 --- a/.github/workflows/Docs.yml +++ b/.github/workflows/Docs.yml @@ -45,9 +45,9 @@ jobs: run: | julia --project=docs -e ' using Documenter: DocMeta, doctest - using MatterModels - DocMeta.setdocmeta!(MatterModels, :DocTestSetup, :(using MatterModels); recursive=true) - doctest(MatterModels)' + using ElectronicStructureModels + DocMeta.setdocmeta!(ElectronicStructureModels, :DocTestSetup, :(using ElectronicStructureModels); recursive=true) + doctest(ElectronicStructureModels)' - name: Generate and deploy documentation run: julia --project=docs docs/make.jl env: diff --git a/.lychee.toml b/.lychee.toml index 64caedc..853719a 100644 --- a/.lychee.toml +++ b/.lychee.toml @@ -3,10 +3,8 @@ exclude = [ "@cite", "^https://github.com/.*/releases/tag/v.*$", "^https://doi.org/FIXME$", - "^https://JuliaXRTS.github.io/MatterModels.jl/stable$", - "zenodo.org/badge/DOI/FIXME$" + "^https://JuliaXRTS.github.io/ElectronicStructureModels.jl/stable$", + "zenodo.org/badge/DOI/FIXME$", ] -exclude_path = [ - "docs/build" -] +exclude_path = ["docs/build"] diff --git a/CITATION.cff b/CITATION.cff index bd35af6..df6f7ac 100644 --- a/CITATION.cff +++ b/CITATION.cff @@ -1,6 +1,6 @@ # Go to https://citation-file-format.github.io/cff-initializer-javascript/#/ to finish this cff-version: 1.2.0 -title: MatterModels.jl +title: ElectronicStructureModels.jl message: >- If you use this software, please cite it using the metadata from this file. diff --git a/Project.toml b/Project.toml index 8e2a086..8ea450d 100644 --- a/Project.toml +++ b/Project.toml @@ -1,4 +1,4 @@ -name = "MatterModels" +name = "ElectronicStructureModels" uuid = "89b7eb7d-0b8d-5078-86d5-4a0f481f2984" version = "0.1.0" authors = ["Uwe Hernandez Acosta "] diff --git a/README.md b/README.md index 7a592cf..6fadbdd 100644 --- a/README.md +++ b/README.md @@ -1,23 +1,23 @@ -# MatterModels - -[![Stable Documentation](https://img.shields.io/badge/docs-stable-blue.svg)](https://JuliaXRTS.github.io/MatterModels.jl/stable) -[![Development documentation](https://img.shields.io/badge/docs-dev-blue.svg)](https://JuliaXRTS.github.io/MatterModels.jl/dev) -[![Test workflow status](https://github.com/JuliaXRTS/MatterModels.jl/actions/workflows/Test.yml/badge.svg?branch=main)](https://github.com/JuliaXRTS/MatterModels.jl/actions/workflows/Test.yml?query=branch%3Amain) -[![Coverage](https://codecov.io/gh/JuliaXRTS/MatterModels.jl/branch/main/graph/badge.svg)](https://codecov.io/gh/JuliaXRTS/MatterModels.jl) -[![Lint workflow Status](https://github.com/JuliaXRTS/MatterModels.jl/actions/workflows/Lint.yml/badge.svg?branch=main)](https://github.com/JuliaXRTS/MatterModels.jl/actions/workflows/Lint.yml?query=branch%3Amain) -[![Docs workflow Status](https://github.com/JuliaXRTS/MatterModels.jl/actions/workflows/Docs.yml/badge.svg?branch=main)](https://github.com/JuliaXRTS/MatterModels.jl/actions/workflows/Docs.yml?query=branch%3Amain) +# ElectronicStructureModels + +[![Stable Documentation](https://img.shields.io/badge/docs-stable-blue.svg)](https://JuliaXRTS.github.io/ElectronicStructureModels.jl/stable) +[![Development documentation](https://img.shields.io/badge/docs-dev-blue.svg)](https://JuliaXRTS.github.io/ElectronicStructureModels.jl/dev) +[![Test workflow status](https://github.com/JuliaXRTS/ElectronicStructureModels.jl/actions/workflows/Test.yml/badge.svg?branch=main)](https://github.com/JuliaXRTS/ElectronicStructureModels.jl/actions/workflows/Test.yml?query=branch%3Amain) +[![Coverage](https://codecov.io/gh/JuliaXRTS/ElectronicStructureModels.jl/branch/main/graph/badge.svg)](https://codecov.io/gh/JuliaXRTS/ElectronicStructureModels.jl) +[![Lint workflow Status](https://github.com/JuliaXRTS/ElectronicStructureModels.jl/actions/workflows/Lint.yml/badge.svg?branch=main)](https://github.com/JuliaXRTS/ElectronicStructureModels.jl/actions/workflows/Lint.yml?query=branch%3Amain) +[![Docs workflow Status](https://github.com/JuliaXRTS/ElectronicStructureModels.jl/actions/workflows/Docs.yml/badge.svg?branch=main)](https://github.com/JuliaXRTS/ElectronicStructureModels.jl/actions/workflows/Docs.yml?query=branch%3Amain) [![DOI](https://zenodo.org/badge/DOI/FIXME)](https://doi.org/FIXME) [![Contributor Covenant](https://img.shields.io/badge/Contributor%20Covenant-2.1-4baaaa.svg)](CODE_OF_CONDUCT.md) -[![All Contributors](https://img.shields.io/github/all-contributors/JuliaXRTS/MatterModels.jl?labelColor=5e1ec7&color=c0ffee&style=flat-square)](#contributors) +[![All Contributors](https://img.shields.io/github/all-contributors/JuliaXRTS/ElectronicStructureModels.jl?labelColor=5e1ec7&color=c0ffee&style=flat-square)](#contributors) [![BestieTemplate](https://img.shields.io/endpoint?url=https://raw.githubusercontent.com/JuliaBesties/BestieTemplate.jl/main/docs/src/assets/badge.json)](https://github.com/JuliaBesties/BestieTemplate.jl) ## How to Cite -If you use MatterModels.jl in your work, please cite using the reference given in [CITATION.cff](https://github.com/JuliaXRTS/MatterModels.jl/blob/main/CITATION.cff). +If you use ElectronicStructureModels.jl in your work, please cite using the reference given in [CITATION.cff](https://github.com/JuliaXRTS/ElectronicStructureModels.jl/blob/main/CITATION.cff). ## Contributing -If you want to make contributions of any kind, please first that a look into our [contributing guide directly on GitHub](docs/src/90-contributing.md) or the [contributing page on the website](https://JuliaXRTS.github.io/MatterModels.jl/dev/90-contributing/) +If you want to make contributions of any kind, please first that a look into our [contributing guide directly on GitHub](docs/src/90-contributing.md) or the [contributing page on the website](https://JuliaXRTS.github.io/ElectronicStructureModels.jl/dev/90-contributing/) --- diff --git a/docs/Project.toml b/docs/Project.toml index de4b5b1..f436a2d 100644 --- a/docs/Project.toml +++ b/docs/Project.toml @@ -5,7 +5,7 @@ [deps] Documenter = "e30172f5-a6a5-5a46-863b-614d45cd2de4" LiveServer = "16fef848-5104-11e9-1b77-fb7a48bbb589" -MatterModels = "89b7eb7d-0b8d-5078-86d5-4a0f481f2984" +ElectronicStructureModels = "89b7eb7d-0b8d-5078-86d5-4a0f481f2984" [compat] Documenter = "1" diff --git a/docs/make.jl b/docs/make.jl index abac52f..0c631c5 100644 --- a/docs/make.jl +++ b/docs/make.jl @@ -1,7 +1,7 @@ -using MatterModels +using ElectronicStructureModels using Documenter -DocMeta.setdocmeta!(MatterModels, :DocTestSetup, :(using MatterModels); recursive = true) +DocMeta.setdocmeta!(ElectronicStructureModels, :DocTestSetup, :(using ElectronicStructureModels); recursive = true) const page_rename = Dict("developer.md" => "Developer docs") # Without the numbers const numbered_pages = [ @@ -10,12 +10,12 @@ const numbered_pages = [ ] makedocs(; - modules = [MatterModels], + modules = [ElectronicStructureModels], authors = "Uwe Hernandez Acosta ", - repo = "https://github.com/JuliaXRTS/MatterModels.jl/blob/{commit}{path}#{line}", - sitename = "MatterModels.jl", - format = Documenter.HTML(; canonical = "https://JuliaXRTS.github.io/MatterModels.jl"), + repo = "https://github.com/JuliaXRTS/ElectronicStructureModels.jl/blob/{commit}{path}#{line}", + sitename = "ElectronicStructureModels.jl", + format = Documenter.HTML(; canonical = "https://JuliaXRTS.github.io/ElectronicStructureModels.jl"), pages = ["index.md"; numbered_pages], ) -deploydocs(; repo = "github.com/JuliaXRTS/MatterModels.jl") +deploydocs(; repo = "github.com/JuliaXRTS/ElectronicStructureModels.jl", push_preview = true) diff --git a/docs/src/90-contributing.md b/docs/src/90-contributing.md index 816d13d..80c7b12 100644 --- a/docs/src/90-contributing.md +++ b/docs/src/90-contributing.md @@ -8,7 +8,7 @@ Be polite and respectful, and follow the code of conduct. ## Bug reports and discussions -If you think you found a bug, feel free to open an [issue](https://github.com/JuliaXRTS/MatterModels.jl/issues). +If you think you found a bug, feel free to open an [issue](https://github.com/JuliaXRTS/ElectronicStructureModels.jl/issues). Focused suggestions and requests can also be opened as issues. Before opening a pull request, start an issue or a discussion on the topic, please. @@ -19,7 +19,7 @@ If the solution to the issue is clear, you can immediately create a pull request Otherwise, say what your proposed solution is and wait for a discussion around it. !!! tip - Feel free to ping us after a few days if there are no responses. +Feel free to ping us after a few days if there are no responses. If your solution involves code (or something that requires running the package locally), check the [developer documentation](91-developer.md). Otherwise, you can use the GitHub interface directly to create your pull request. diff --git a/docs/src/91-developer.md b/docs/src/91-developer.md index 3c2d4d1..fe80c70 100644 --- a/docs/src/91-developer.md +++ b/docs/src/91-developer.md @@ -1,14 +1,14 @@ # [Developer documentation](@id dev_docs) !!! note "Contributing guidelines" - If you haven't, please read the [Contributing guidelines](90-contributing.md) first. +If you haven't, please read the [Contributing guidelines](90-contributing.md) first. If you want to make contributions to this package that involves code, then this guide is for you. ## First time clone !!! tip "If you have writing rights" - If you have writing rights, you don't have to fork. Instead, simply clone and skip ahead. Whenever **upstream** is mentioned, use **origin** instead. +If you have writing rights, you don't have to fork. Instead, simply clone and skip ahead. Whenever **upstream** is mentioned, use **origin** instead. If this is the first time you work with this repository, follow the instructions below to clone the repository. @@ -17,7 +17,7 @@ If this is the first time you work with this repository, follow the instructions 3. Add this repo as a remote: ```bash - git remote add upstream https://github.com/JuliaXRTS/MatterModels.jl + git remote add upstream https://github.com/JuliaXRTS/ElectronicStructureModels.jl ``` This will ensure that you have two remotes in your git: `origin` and `upstream`. @@ -103,7 +103,7 @@ We try to keep a linear history in this repo, so it is important to keep your br ### Commit message -- Use imperative or present tense, for instance: *Add feature* or *Fix bug*. +- Use imperative or present tense, for instance: _Add feature_ or _Fix bug_. - Have informative titles. - When necessary, add a body with details. - If there are breaking changes, add the information to the commit message. @@ -111,7 +111,7 @@ We try to keep a linear history in this repo, so it is important to keep your br ### Before creating a pull request !!! tip "Atomic git commits" - Try to create "atomic git commits" (recommended reading: [The Utopic Git History](https://blog.esciencecenter.nl/the-utopic-git-history-d44b81c09593)). +Try to create "atomic git commits" (recommended reading: [The Utopic Git History](https://blog.esciencecenter.nl/the-utopic-git-history-d44b81c09593)). - Make sure the tests pass. - Make sure the pre-commit tests pass. @@ -149,7 +149,7 @@ To create a new release, you can follow these simple steps: - Add a new link in the bottom for version "x.y.z" - Change the "[unreleased]" link to use the latest version - end of line, `vx.y.z ... HEAD`. - Create a commit "Release vx.y.z", push, create a PR, wait for it to pass, merge the PR. -- Go back to main screen and click on the latest commit (link: ) +- Go back to main screen and click on the latest commit (link: ) - At the bottom, write `@JuliaRegistrator register` After that, you only need to wait and verify: @@ -157,7 +157,7 @@ After that, you only need to wait and verify: - Wait for the bot to comment (should take < 1m) with a link to a PR to the registry - Follow the link and wait for a comment on the auto-merge - The comment should said all is well and auto-merge should occur shortly -- After the merge happens, TagBot will trigger and create a new GitHub tag. Check on +- After the merge happens, TagBot will trigger and create a new GitHub tag. Check on - After the release is create, a "docs" GitHub action will start for the tag. - After it passes, a deploy action will run. -- After that runs, the [stable docs](https://JuliaXRTS.github.io/MatterModels.jl/stable) should be updated. Check them and look for the version number. +- After that runs, the [stable docs](https://JuliaXRTS.github.io/ElectronicStructureModels.jl/stable) should be updated. Check them and look for the version number. diff --git a/docs/src/95-reference.md b/docs/src/95-reference.md index 5f952c2..bfafcea 100644 --- a/docs/src/95-reference.md +++ b/docs/src/95-reference.md @@ -13,5 +13,5 @@ Pages = ["95-reference.md"] ``` ```@autodocs -Modules = [MatterModels] +Modules = [ElectronicStructureModels] ``` diff --git a/docs/src/index.md b/docs/src/index.md index cdeb65c..226eb3c 100644 --- a/docs/src/index.md +++ b/docs/src/index.md @@ -1,10 +1,10 @@ ```@meta -CurrentModule = MatterModels +CurrentModule = ElectronicStructureModels ``` -# MatterModels +# ElectronicStructureModels -Documentation for [MatterModels](https://github.com/JuliaXRTS/MatterModels.jl). +Documentation for [ElectronicStructureModels](https://github.com/JuliaXRTS/ElectronicStructureModels.jl). ## Contributors diff --git a/src/MatterModels.jl b/src/ElectronicStructureModels.jl similarity index 98% rename from src/MatterModels.jl rename to src/ElectronicStructureModels.jl index 97e8695..0b541b5 100644 --- a/src/MatterModels.jl +++ b/src/ElectronicStructureModels.jl @@ -1,4 +1,4 @@ -module MatterModels +module ElectronicStructureModels hello_world() = "Hello, World!" diff --git a/test/electron_system/ideal.jl b/test/electron_system/ideal.jl index 47670b0..685bf1a 100644 --- a/test/electron_system/ideal.jl +++ b/test/electron_system/ideal.jl @@ -3,7 +3,7 @@ using Random using QuadGK using Unitful -using MatterModels +using ElectronicStructureModels include("checks.jl") @@ -31,10 +31,10 @@ APPROXS = (NoApprox(), NonDegenerated(), Degenerated()) @testset "ne = $ne_ccm" for ne_ccm in NES_ccm - ne_internal = MatterModels._internalize_density(ne_ccm) + ne_internal = ElectronicStructureModels._internalize_density(ne_ccm) - KF = MatterModels._fermi_wave_vector(ne_internal) - EF = MatterModels._fermi_energy_from_kF(KF) + KF = ElectronicStructureModels._fermi_wave_vector(ne_internal) + EF = ElectronicStructureModels._fermi_energy_from_kF(KF) N0 = KF / (2 * pi^2) OMS = EF .* (0.0, rand(RNG), 1 + rand(RNG), 2 + rand(RNG), 3 + rand(RNG)) @@ -70,7 +70,7 @@ APPROXS = (NoApprox(), NonDegenerated(), Degenerated()) @testset "rf sanity check" begin groundtruth_imag_rf = - N0 * MatterModels._imag_lindhard_zero_temperature(NoApprox(), om / EF, q / KF) + N0 * ElectronicStructureModels._imag_lindhard_zero_temperature(NoApprox(), om / EF, q / KF) @test isapprox( groundtruth_imag_rf, imag_dynamic_response(test_system, (om, q)), @@ -78,7 +78,7 @@ APPROXS = (NoApprox(), NonDegenerated(), Degenerated()) ) groundtruth_real_rf = - N0 * MatterModels._real_lindhard_zero_temperature(NoApprox(), om / EF, q / KF) + N0 * ElectronicStructureModels._real_lindhard_zero_temperature(NoApprox(), om / EF, q / KF) @test isapprox( groundtruth_real_rf, real_dynamic_response(test_system, (om, q)), @@ -113,7 +113,7 @@ APPROXS = (NoApprox(), NonDegenerated(), Degenerated()) ### Finite temperature @testset "T = $T_eV" for T_eV in TEMPS_eV - T_internal = MatterModels._internalize_temperature.(T_eV) + T_internal = ElectronicStructureModels._internalize_temperature.(T_eV) @testset "approx = $approx" for approx in APPROXS test_system = IdealElectronSystem(ne_ccm, T_eV, approx) @@ -142,7 +142,7 @@ APPROXS = (NoApprox(), NonDegenerated(), Degenerated()) end @testset "rf sanity check" begin - groundtruth_imag_rf = N0 * MatterModels._imag_lindhard_nonzero_temperature( + groundtruth_imag_rf = N0 * ElectronicStructureModels._imag_lindhard_nonzero_temperature( approx, om / EF, q / KF, @@ -154,7 +154,7 @@ APPROXS = (NoApprox(), NonDegenerated(), Degenerated()) rtol = RTOL, ) - groundtruth_real_rf = N0 * MatterModels._real_lindhard_nonzero_temperature( + groundtruth_real_rf = N0 * ElectronicStructureModels._real_lindhard_nonzero_temperature( approx, om / EF, q / KF, diff --git a/test/electron_system/interacting.jl b/test/electron_system/interacting.jl index 15228b1..0af99d4 100644 --- a/test/electron_system/interacting.jl +++ b/test/electron_system/interacting.jl @@ -3,7 +3,7 @@ using Random using QuadGK using Unitful -using MatterModels +using ElectronicStructureModels include("checks.jl") @@ -32,10 +32,10 @@ SCREENINGS = (NoScreening(), Screening()) @testset "ne = $ne_ccm" for ne_ccm in NES_ccm - ne_internal = MatterModels._internalize_density(ne_ccm) + ne_internal = ElectronicStructureModels._internalize_density(ne_ccm) - KF = MatterModels._fermi_wave_vector(ne_internal) - EF = MatterModels._fermi_energy_from_kF(KF) + KF = ElectronicStructureModels._fermi_wave_vector(ne_internal) + EF = ElectronicStructureModels._fermi_energy_from_kF(KF) N0 = KF / (2 * pi^2) OMS = EF .* (0.0, rand(RNG), 1 + rand(RNG), 2 + rand(RNG), 3 + rand(RNG)) @@ -130,7 +130,7 @@ SCREENINGS = (NoScreening(), Screening()) ### Finite temperature @testset "T = $T_eV" for T_eV in TEMPS_eV - T_internal = MatterModels._internalize_temperature.(T_eV) + T_internal = ElectronicStructureModels._internalize_temperature.(T_eV) @testset "approx = $approx" for approx in APPROXS test_proper_system = IdealElectronSystem(ne_ccm, T_eV, approx) diff --git a/test/electron_system/screening.jl b/test/electron_system/screening.jl index 1dd5583..5149302 100644 --- a/test/electron_system/screening.jl +++ b/test/electron_system/screening.jl @@ -3,7 +3,7 @@ using Random using QuadGK using Unitful -using MatterModels +using ElectronicStructureModels include("checks.jl") @@ -31,10 +31,10 @@ APPROXS = [NoApprox(), NonDegenerated(), Degenerated()] @testset "ne = $ne_ccm" for ne_ccm in NES_ccm - ne_internal = MatterModels._internalize_density(ne_ccm) + ne_internal = ElectronicStructureModels._internalize_density(ne_ccm) - KF = MatterModels._fermi_wave_vector(ne_internal) - EF = MatterModels._fermi_energy_from_kF(KF) + KF = ElectronicStructureModels._fermi_wave_vector(ne_internal) + EF = ElectronicStructureModels._fermi_energy_from_kF(KF) N0 = KF / (2 * pi^2) OMS = EF .* (0.0, rand(RNG), 1 + rand(RNG), 2 + rand(RNG), 3 + rand(RNG)) diff --git a/test/runtests.jl b/test/runtests.jl index eef6b57..efc9872 100644 --- a/test/runtests.jl +++ b/test/runtests.jl @@ -1,4 +1,4 @@ -using MatterModels +using ElectronicStructureModels using Test #= diff --git a/test/test-basic-test.jl b/test/test-basic-test.jl index 7dcb9f3..f3f75fa 100644 --- a/test/test-basic-test.jl +++ b/test/test-basic-test.jl @@ -1,3 +1,3 @@ -@testset "MatterModels.jl" begin - @test MatterModels.hello_world() == "Hello, World!" +@testset "ElectronicStructureModels.jl" begin + @test ElectronicStructureModels.hello_world() == "Hello, World!" end diff --git a/test/test-lookup.jl b/test/test-lookup.jl index 1bb06a2..b8d93ef 100644 --- a/test/test-lookup.jl +++ b/test/test-lookup.jl @@ -1,4 +1,4 @@ -using MatterModels +using ElectronicStructureModels using Random RNG = Xoshiro(137) @@ -8,17 +8,17 @@ a_arr = collect(range(-rand(RNG), rand(RNG); length = 4)) # cols b_arr = collect(range(-rand(RNG), rand(RNG); length = 5)) # rows vals = gaussian.(a_arr', b_arr) lookup_methods = [ - MatterModels.InterpolExtrapol(), - MatterModels.InterpolEndValue(), - MatterModels.NearestInput(), - MatterModels.BelowInput(), - MatterModels.AboveInput(), + ElectronicStructureModels.InterpolExtrapol(), + ElectronicStructureModels.InterpolEndValue(), + ElectronicStructureModels.NearestInput(), + ElectronicStructureModels.BelowInput(), + ElectronicStructureModels.AboveInput(), ] -GLT = MatterModels.GridLookupTable(a_arr, b_arr, vals) +GLT = ElectronicStructureModels.GridLookupTable(a_arr, b_arr, vals) @testset "$method" for method in lookup_methods for a in a_arr for b in b_arr - test_val = MatterModels.lookup(method, a, b, GLT) + test_val = ElectronicStructureModels.lookup(method, a, b, GLT) groundtruth = gaussian(a, b) @test isapprox(groundtruth, test_val) end