From c27707243367ba8c279647cdbddf4999883ba967 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Jan=20Jan=C3=9Fen?= Date: Thu, 23 Nov 2023 21:06:16 +0100 Subject: [PATCH 01/20] Test lower limits of dependencies --- .ci_support/environment-old.yml | 17 +++++++++++++++ .github/workflows/unittests_old.yml | 34 +++++++++++++++++++++++++++++ 2 files changed, 51 insertions(+) create mode 100644 .ci_support/environment-old.yml create mode 100644 .github/workflows/unittests_old.yml diff --git a/.ci_support/environment-old.yml b/.ci_support/environment-old.yml new file mode 100644 index 000000000..e761d4cdc --- /dev/null +++ b/.ci_support/environment-old.yml @@ -0,0 +1,17 @@ +channels: +- conda-forge +dependencies: +- aimsgb =0.1.0 +- ase =3.22.1 +- matplotlib-base =3.5.3 +- nglview =2.7.7 +- numpy =1.23.5 +- phonopy =2.20.0 +- plotly =4.14.3 +- pymatgen =2023.2.22 +- pyscal =2.9.3 +- scikit-learn =1.2.1 +- scipy =1.11.1 +- spglib =1.16.5 +- sqsgenerator =0.2 +- pyxtal =0.5.5 diff --git a/.github/workflows/unittests_old.yml b/.github/workflows/unittests_old.yml new file mode 100644 index 000000000..c11206e69 --- /dev/null +++ b/.github/workflows/unittests_old.yml @@ -0,0 +1,34 @@ +# This workflow is used to run the unittest of pyiron + +name: Unittest Lower Bound + +on: + push: + branches: [ main ] + pull_request: + branches: [ main ] + +jobs: + build: + + runs-on: ubuntu-latest + steps: + - uses: actions/checkout@v2 + - name: Setup Mambaforge + uses: conda-incubator/setup-miniconda@v2 + with: + python-version: '3.9' + miniforge-variant: Mambaforge + channels: conda-forge + channel-priority: strict + activate-environment: my-env + use-mamba: true + - name: Update environment + run: mamba env update -n my-env -f .ci_support/environment-old.yml + - name: Setup + shell: bash -l {0} + run: pip install --no-deps . + - name: Test + shell: bash -l {0} + timeout-minutes: 30 + run: python -m unittest discover tests From 09e0e4e9651fcb6f2cc4c767d745599c0a6bb4de Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Jan=20Jan=C3=9Fen?= Date: Thu, 23 Nov 2023 21:12:30 +0100 Subject: [PATCH 02/20] downgrade pymatgen --- .ci_support/environment-old.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.ci_support/environment-old.yml b/.ci_support/environment-old.yml index e761d4cdc..3ebd4d245 100644 --- a/.ci_support/environment-old.yml +++ b/.ci_support/environment-old.yml @@ -8,7 +8,7 @@ dependencies: - numpy =1.23.5 - phonopy =2.20.0 - plotly =4.14.3 -- pymatgen =2023.2.22 +- pymatgen =2021.3.3 - pyscal =2.9.3 - scikit-learn =1.2.1 - scipy =1.11.1 From 5e2548cf003cde4e2a03a2b90ea3538ab2e49289 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Jan=20Jan=C3=9Fen?= Date: Thu, 23 Nov 2023 21:17:22 +0100 Subject: [PATCH 03/20] phonopy version --- .ci_support/environment-old.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.ci_support/environment-old.yml b/.ci_support/environment-old.yml index 3ebd4d245..bd5e497de 100644 --- a/.ci_support/environment-old.yml +++ b/.ci_support/environment-old.yml @@ -8,7 +8,7 @@ dependencies: - numpy =1.23.5 - phonopy =2.20.0 - plotly =4.14.3 -- pymatgen =2021.3.3 +- pymatgen =2022.0.12 - pyscal =2.9.3 - scikit-learn =1.2.1 - scipy =1.11.1 From 959e52d2a8795f0beea67d6fc39ad74a2d20fc14 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Jan=20Jan=C3=9Fen?= Date: Thu, 23 Nov 2023 21:26:08 +0100 Subject: [PATCH 04/20] update --- .ci_support/environment-old.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.ci_support/environment-old.yml b/.ci_support/environment-old.yml index bd5e497de..a64352a77 100644 --- a/.ci_support/environment-old.yml +++ b/.ci_support/environment-old.yml @@ -1,7 +1,7 @@ channels: - conda-forge dependencies: -- aimsgb =0.1.0 +- aimsgb =1.0.0 - ase =3.22.1 - matplotlib-base =3.5.3 - nglview =2.7.7 From 2aad2b96d2c4e84b6cc4ce007e1bb8d0d6e4984e Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Jan=20Jan=C3=9Fen?= Date: Thu, 23 Nov 2023 21:31:21 +0100 Subject: [PATCH 05/20] more recent versions --- .ci_support/environment-old.yml | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/.ci_support/environment-old.yml b/.ci_support/environment-old.yml index a64352a77..02198da22 100644 --- a/.ci_support/environment-old.yml +++ b/.ci_support/environment-old.yml @@ -1,7 +1,7 @@ channels: - conda-forge dependencies: -- aimsgb =1.0.0 +- aimsgb =1.0.1 - ase =3.22.1 - matplotlib-base =3.5.3 - nglview =2.7.7 @@ -9,7 +9,7 @@ dependencies: - phonopy =2.20.0 - plotly =4.14.3 - pymatgen =2022.0.12 -- pyscal =2.9.3 +- pyscal =2.10.5 - scikit-learn =1.2.1 - scipy =1.11.1 - spglib =1.16.5 From 7f12ed38f690a2b841fa5683617ade9811a66725 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Jan=20Jan=C3=9Fen?= Date: Thu, 23 Nov 2023 21:36:13 +0100 Subject: [PATCH 06/20] more recent versions --- .ci_support/environment-old.yml | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/.ci_support/environment-old.yml b/.ci_support/environment-old.yml index 02198da22..1ad3592d7 100644 --- a/.ci_support/environment-old.yml +++ b/.ci_support/environment-old.yml @@ -1,7 +1,7 @@ channels: - conda-forge dependencies: -- aimsgb =1.0.1 +- aimsgb =1.0.2 - ase =3.22.1 - matplotlib-base =3.5.3 - nglview =2.7.7 @@ -9,7 +9,7 @@ dependencies: - phonopy =2.20.0 - plotly =4.14.3 - pymatgen =2022.0.12 -- pyscal =2.10.5 +- pyscal =2.10.13 - scikit-learn =1.2.1 - scipy =1.11.1 - spglib =1.16.5 From 5ba08c40e9110ea0e9ef22d678e5d0193d640c8e Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Jan=20Jan=C3=9Fen?= Date: Thu, 23 Nov 2023 21:40:50 +0100 Subject: [PATCH 07/20] back and forth --- .ci_support/environment-old.yml | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/.ci_support/environment-old.yml b/.ci_support/environment-old.yml index 1ad3592d7..8c90cbf8d 100644 --- a/.ci_support/environment-old.yml +++ b/.ci_support/environment-old.yml @@ -1,7 +1,7 @@ channels: - conda-forge dependencies: -- aimsgb =1.0.2 +- aimsgb =1.0.3 - ase =3.22.1 - matplotlib-base =3.5.3 - nglview =2.7.7 @@ -9,7 +9,7 @@ dependencies: - phonopy =2.20.0 - plotly =4.14.3 - pymatgen =2022.0.12 -- pyscal =2.10.13 +- pyscal =2.10.12 - scikit-learn =1.2.1 - scipy =1.11.1 - spglib =1.16.5 From b0c22e41d6428397fe6fbd4347c70858d2be7af5 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Jan=20Jan=C3=9Fen?= Date: Thu, 23 Nov 2023 21:45:41 +0100 Subject: [PATCH 08/20] updates --- .ci_support/environment-old.yml | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/.ci_support/environment-old.yml b/.ci_support/environment-old.yml index 8c90cbf8d..5608043fd 100644 --- a/.ci_support/environment-old.yml +++ b/.ci_support/environment-old.yml @@ -1,7 +1,7 @@ channels: - conda-forge dependencies: -- aimsgb =1.0.3 +- aimsgb =1.1.0 - ase =3.22.1 - matplotlib-base =3.5.3 - nglview =2.7.7 @@ -9,7 +9,7 @@ dependencies: - phonopy =2.20.0 - plotly =4.14.3 - pymatgen =2022.0.12 -- pyscal =2.10.12 +- pyscal =2.10.10 - scikit-learn =1.2.1 - scipy =1.11.1 - spglib =1.16.5 From 52af64881feeb3ef903bbb7bcf48be0808f1db8d Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Jan=20Jan=C3=9Fen?= Date: Thu, 23 Nov 2023 21:50:01 +0100 Subject: [PATCH 09/20] try again --- .ci_support/environment-old.yml | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/.ci_support/environment-old.yml b/.ci_support/environment-old.yml index 5608043fd..ff4647b8a 100644 --- a/.ci_support/environment-old.yml +++ b/.ci_support/environment-old.yml @@ -1,15 +1,15 @@ channels: - conda-forge dependencies: -- aimsgb =1.1.0 +- aimsgb =1.0.0 - ase =3.22.1 - matplotlib-base =3.5.3 - nglview =2.7.7 - numpy =1.23.5 - phonopy =2.20.0 - plotly =4.14.3 -- pymatgen =2022.0.12 -- pyscal =2.10.10 +- pymatgen =2022.7.19 +- pyscal =2.10.7 - scikit-learn =1.2.1 - scipy =1.11.1 - spglib =1.16.5 From afe62568182ed2b33b75234063082afdfa7c5d4d Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Jan=20Jan=C3=9Fen?= Date: Thu, 23 Nov 2023 21:55:39 +0100 Subject: [PATCH 10/20] more --- .ci_support/environment-old.yml | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/.ci_support/environment-old.yml b/.ci_support/environment-old.yml index ff4647b8a..ffd0fc7cf 100644 --- a/.ci_support/environment-old.yml +++ b/.ci_support/environment-old.yml @@ -1,15 +1,15 @@ channels: - conda-forge dependencies: -- aimsgb =1.0.0 +- aimsgb =1.0.1 - ase =3.22.1 - matplotlib-base =3.5.3 - nglview =2.7.7 - numpy =1.23.5 - phonopy =2.20.0 - plotly =4.14.3 -- pymatgen =2022.7.19 -- pyscal =2.10.7 +- pymatgen =2022.5.26 +- pyscal =2.10.5 - scikit-learn =1.2.1 - scipy =1.11.1 - spglib =1.16.5 From ee75b44a1d1e1f5f7df754a638d6c91ff6ab618a Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Jan=20Jan=C3=9Fen?= Date: Thu, 23 Nov 2023 22:02:24 +0100 Subject: [PATCH 11/20] this should break --- .ci_support/environment-old.yml | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/.ci_support/environment-old.yml b/.ci_support/environment-old.yml index ffd0fc7cf..ae24f4b5e 100644 --- a/.ci_support/environment-old.yml +++ b/.ci_support/environment-old.yml @@ -1,15 +1,15 @@ channels: - conda-forge dependencies: -- aimsgb =1.0.1 +- aimsgb =1.0.3 - ase =3.22.1 - matplotlib-base =3.5.3 - nglview =2.7.7 - numpy =1.23.5 - phonopy =2.20.0 - plotly =4.14.3 -- pymatgen =2022.5.26 -- pyscal =2.10.5 +- pymatgen =2022.3.29 +- pyscal =2.10.4 - scikit-learn =1.2.1 - scipy =1.11.1 - spglib =1.16.5 From c62991b876a80cba0c1d9f457672140d8e691aff Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Jan=20Jan=C3=9Fen?= Date: Thu, 23 Nov 2023 22:08:08 +0100 Subject: [PATCH 12/20] more and more --- .ci_support/environment-old.yml | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/.ci_support/environment-old.yml b/.ci_support/environment-old.yml index ae24f4b5e..634149e3a 100644 --- a/.ci_support/environment-old.yml +++ b/.ci_support/environment-old.yml @@ -1,15 +1,15 @@ channels: - conda-forge dependencies: -- aimsgb =1.0.3 +- aimsgb =1.0.2 - ase =3.22.1 - matplotlib-base =3.5.3 - nglview =2.7.7 - numpy =1.23.5 - phonopy =2.20.0 - plotly =4.14.3 -- pymatgen =2022.3.29 -- pyscal =2.10.4 +- pymatgen =2022.2.25 +- pyscal =2.10.3 - scikit-learn =1.2.1 - scipy =1.11.1 - spglib =1.16.5 From 23e4af78e3f363c913d756b1a0816c7f2e95e294 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Jan=20Jan=C3=9Fen?= Date: Thu, 23 Nov 2023 22:12:21 +0100 Subject: [PATCH 13/20] just two left --- .ci_support/environment-old.yml | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/.ci_support/environment-old.yml b/.ci_support/environment-old.yml index 634149e3a..e5b892633 100644 --- a/.ci_support/environment-old.yml +++ b/.ci_support/environment-old.yml @@ -8,8 +8,8 @@ dependencies: - numpy =1.23.5 - phonopy =2.20.0 - plotly =4.14.3 -- pymatgen =2022.2.25 -- pyscal =2.10.3 +- pymatgen =2022.2.10 +- pyscal =2.10.4 - scikit-learn =1.2.1 - scipy =1.11.1 - spglib =1.16.5 From 1b05c6c4cbc134221ec62c838b24964156bde795 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Jan=20Jan=C3=9Fen?= Date: Thu, 23 Nov 2023 22:15:44 +0100 Subject: [PATCH 14/20] pymatgen --- .ci_support/environment-old.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.ci_support/environment-old.yml b/.ci_support/environment-old.yml index e5b892633..5918c205f 100644 --- a/.ci_support/environment-old.yml +++ b/.ci_support/environment-old.yml @@ -8,7 +8,7 @@ dependencies: - numpy =1.23.5 - phonopy =2.20.0 - plotly =4.14.3 -- pymatgen =2022.2.10 +- pymatgen =2022.1.24 - pyscal =2.10.4 - scikit-learn =1.2.1 - scipy =1.11.1 From 180a764ee83cd42871541bd69a629d3aa4ede448 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Jan=20Jan=C3=9Fen?= Date: Thu, 23 Nov 2023 22:19:21 +0100 Subject: [PATCH 15/20] up again --- .ci_support/environment-old.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.ci_support/environment-old.yml b/.ci_support/environment-old.yml index 5918c205f..745212aa2 100644 --- a/.ci_support/environment-old.yml +++ b/.ci_support/environment-old.yml @@ -8,7 +8,7 @@ dependencies: - numpy =1.23.5 - phonopy =2.20.0 - plotly =4.14.3 -- pymatgen =2022.1.24 +- pymatgen =2022.2.1 - pyscal =2.10.4 - scikit-learn =1.2.1 - scipy =1.11.1 From b90ae2c1b3b2e8310253b95424f3b337a7b825ab Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Jan=20Jan=C3=9Fen?= Date: Thu, 23 Nov 2023 22:22:29 +0100 Subject: [PATCH 16/20] downgrade ase --- .ci_support/environment-old.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.ci_support/environment-old.yml b/.ci_support/environment-old.yml index 745212aa2..6b31ac4bd 100644 --- a/.ci_support/environment-old.yml +++ b/.ci_support/environment-old.yml @@ -2,7 +2,7 @@ channels: - conda-forge dependencies: - aimsgb =1.0.2 -- ase =3.22.1 +- ase =3.19.1 - matplotlib-base =3.5.3 - nglview =2.7.7 - numpy =1.23.5 From 7ed7a01fa1941ad3b6b6beebd742cafed5303d0f Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Jan=20Jan=C3=9Fen?= Date: Thu, 23 Nov 2023 22:26:08 +0100 Subject: [PATCH 17/20] ase update --- .ci_support/environment-old.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.ci_support/environment-old.yml b/.ci_support/environment-old.yml index 6b31ac4bd..31eaf864d 100644 --- a/.ci_support/environment-old.yml +++ b/.ci_support/environment-old.yml @@ -2,7 +2,7 @@ channels: - conda-forge dependencies: - aimsgb =1.0.2 -- ase =3.19.1 +- ase =3.20.1 - matplotlib-base =3.5.3 - nglview =2.7.7 - numpy =1.23.5 From ee5b7c59ea45d6915282cf2bd163948ebae20f17 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Jan=20Jan=C3=9Fen?= Date: Thu, 23 Nov 2023 22:29:58 +0100 Subject: [PATCH 18/20] downgrade phonopy --- .ci_support/environment-old.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.ci_support/environment-old.yml b/.ci_support/environment-old.yml index 31eaf864d..dbf589fff 100644 --- a/.ci_support/environment-old.yml +++ b/.ci_support/environment-old.yml @@ -6,7 +6,7 @@ dependencies: - matplotlib-base =3.5.3 - nglview =2.7.7 - numpy =1.23.5 -- phonopy =2.20.0 +- phonopy =2.16.2 - plotly =4.14.3 - pymatgen =2022.2.1 - pyscal =2.10.4 From c6384c4ec640c28a252ab593fbfd6515a5b50e91 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Jan=20Jan=C3=9Fen?= Date: Thu, 23 Nov 2023 22:35:26 +0100 Subject: [PATCH 19/20] downgrade scipy --- .ci_support/environment-old.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.ci_support/environment-old.yml b/.ci_support/environment-old.yml index dbf589fff..11e38dbf0 100644 --- a/.ci_support/environment-old.yml +++ b/.ci_support/environment-old.yml @@ -11,7 +11,7 @@ dependencies: - pymatgen =2022.2.1 - pyscal =2.10.4 - scikit-learn =1.2.1 -- scipy =1.11.1 +- scipy =1.9.3 - spglib =1.16.5 - sqsgenerator =0.2 - pyxtal =0.5.5 From f8af004c727a73d88c89b64285872dcd802555c6 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Jan=20Jan=C3=9Fen?= Date: Fri, 24 Nov 2023 07:47:19 +0100 Subject: [PATCH 20/20] reorder dependencies --- .ci_support/environment-old.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.ci_support/environment-old.yml b/.ci_support/environment-old.yml index 11e38dbf0..2ba8f506c 100644 --- a/.ci_support/environment-old.yml +++ b/.ci_support/environment-old.yml @@ -10,8 +10,8 @@ dependencies: - plotly =4.14.3 - pymatgen =2022.2.1 - pyscal =2.10.4 +- pyxtal =0.5.5 - scikit-learn =1.2.1 - scipy =1.9.3 - spglib =1.16.5 - sqsgenerator =0.2 -- pyxtal =0.5.5