From 33df1a107ed4f5594dfd89bb4ddfa230c08b478e Mon Sep 17 00:00:00 2001 From: Alexander Zech Date: Tue, 24 Oct 2023 18:45:57 -0700 Subject: [PATCH 1/5] update: set PBE as default model for espresso --- models/espresso/5.2.1.yml | 16 +--------------- 1 file changed, 1 insertion(+), 15 deletions(-) diff --git a/models/espresso/5.2.1.yml b/models/espresso/5.2.1.yml index 9866ab23..c5a250d3 100644 --- a/models/espresso/5.2.1.yml +++ b/models/espresso/5.2.1.yml @@ -4,20 +4,6 @@ Default: pw_scf: - path: /pb/qm/dft/ksdft/lda?functional=pz - path: /pb/qm/dft/ksdft/gga?functional=pbe + isDefault: true pw_scf_bands_hse: - path: /pb/qm/dft/ksdft/hybrid?functional=hse06 - pw_esm: - - path: /pb/qm/dft/ksdft/lda?functional=pz - - path: /pb/qm/dft/ksdft/gga?functional=pbe - pw_esm_relax: - - path: /pb/qm/dft/ksdft/lda?functional=pz - - path: /pb/qm/dft/ksdft/gga?functional=pbe - pw_nscf: - - path: /pb/qm/dft/ksdft/lda?functional=pz - - path: /pb/qm/dft/ksdft/gga?functional=pbe - pw_relax: - - path: /pb/qm/dft/ksdft/lda?functional=pz - - path: /pb/qm/dft/ksdft/gga?functional=pbe - pw_vc-relax: - - path: /pb/qm/dft/ksdft/lda?functional=pz - - path: /pb/qm/dft/ksdft/gga?functional=pbe From 266a097559dadf23a40d00f6431b19d90fbbaa75 Mon Sep 17 00:00:00 2001 From: Alexander Zech Date: Tue, 24 Oct 2023 18:46:21 -0700 Subject: [PATCH 2/5] chore: update autogenerated filters --- src/js/data/filter_trees.js | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/js/data/filter_trees.js b/src/js/data/filter_trees.js index 94de6f46..4e32180c 100644 --- a/src/js/data/filter_trees.js +++ b/src/js/data/filter_trees.js @@ -1,2 +1,2 @@ /* eslint-disable */ -module.exports = 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\ No newline at end of file +module.exports = 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\ No newline at end of file From 7abfb0ca49faa8ea3227ed2272c50aaf80a59388 Mon Sep 17 00:00:00 2001 From: Alexander Zech Date: Tue, 24 Oct 2023 18:52:55 -0700 Subject: [PATCH 3/5] update: set directories with Yaml files explicitly --- .github/workflows/cicd.yml | 1 + 1 file changed, 1 insertion(+) diff --git a/.github/workflows/cicd.yml b/.github/workflows/cicd.yml index e2d79a41..59050beb 100644 --- a/.github/workflows/cicd.yml +++ b/.github/workflows/cicd.yml @@ -27,6 +27,7 @@ jobs: uses: ./actions/yaml/lint with: python-version: 3.8 + targets: ./applications ./executables ./methods ./models ./templates run-py-tests: runs-on: ubuntu-latest From 5d79966368efc094fbbadee3d32c5ab7e74ab9fe Mon Sep 17 00:00:00 2001 From: Alexander Zech Date: Thu, 26 Oct 2023 17:25:12 -0700 Subject: [PATCH 4/5] update: set default models for exabyteml,nwchem,vasp --- models/exabyteml/0.2.0.yml | 2 ++ models/nwchem/6.6.yml | 1 + models/vasp/5.3.5.yml | 3 +++ 3 files changed, 6 insertions(+) diff --git a/models/exabyteml/0.2.0.yml b/models/exabyteml/0.2.0.yml index c366be99..5182b5be 100644 --- a/models/exabyteml/0.2.0.yml +++ b/models/exabyteml/0.2.0.yml @@ -2,6 +2,8 @@ Default: train: train: - regex: \/st\/det\/ml\/.* + - path: /st/det/ml/re/none + isDefault: true score: score: - regex: \/st\/det\/ml\/.* diff --git a/models/nwchem/6.6.yml b/models/nwchem/6.6.yml index cca16a30..da5d513b 100644 --- a/models/nwchem/6.6.yml +++ b/models/nwchem/6.6.yml @@ -2,3 +2,4 @@ Default: nwchem: nwchem_total_energy: - path: '/pb/qm/dft/ksdft/hybrid?functional=b3lyp' + isDefault: true diff --git a/models/vasp/5.3.5.yml b/models/vasp/5.3.5.yml index 70bb16d6..c4b1f8f9 100644 --- a/models/vasp/5.3.5.yml +++ b/models/vasp/5.3.5.yml @@ -3,6 +3,7 @@ Default: vasp: - path: /pb/qm/dft/ksdft/lda?functional=pz - path: /pb/qm/dft/ksdft/gga?functional=pbe + isDefault: true vasp_bands: - path: /pb/qm/dft/ksdft/lda?functional=pz - path: /pb/qm/dft/ksdft/gga?functional=pbe @@ -44,6 +45,7 @@ Non-collinear: vasp: - path: /pb/qm/dft/ksdft/lda?functional=pz - path: /pb/qm/dft/ksdft/gga?functional=pbe + isDefault: true vasp_bands: - path: /pb/qm/dft/ksdft/lda?functional=pz - path: /pb/qm/dft/ksdft/gga?functional=pbe @@ -85,6 +87,7 @@ VTST: vasp: - path: /pb/qm/dft/ksdft/lda?functional=pz - path: /pb/qm/dft/ksdft/gga?functional=pbe + isDefault: true vasp_bands: - path: /pb/qm/dft/ksdft/lda?functional=pz - path: /pb/qm/dft/ksdft/gga?functional=pbe From b3de5b1111d5f1300fe97cd6483265ac28640466 Mon Sep 17 00:00:00 2001 From: Alexander Zech Date: Thu, 26 Oct 2023 17:25:36 -0700 Subject: [PATCH 5/5] chore: update autogenerated filters --- src/js/data/filter_trees.js | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/js/data/filter_trees.js b/src/js/data/filter_trees.js index 4e32180c..befb56cf 100644 --- a/src/js/data/filter_trees.js +++ b/src/js/data/filter_trees.js @@ -1,2 +1,2 @@ /* eslint-disable */ -module.exports = 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\ No newline at end of file +module.exports = 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