From 5b38cda535b728d859c44a733cc9c2298a29a88d Mon Sep 17 00:00:00 2001 From: Jan Janssen Date: Mon, 12 Feb 2024 07:26:21 +0100 Subject: [PATCH 01/13] Update pyproject.toml --- pyproject.toml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/pyproject.toml b/pyproject.toml index fd0462fe..1809f2f9 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -26,7 +26,7 @@ classifiers = [ ] dependencies = [ "ase==3.22.1", - "numpy==1.26.3", + "numpy==1.26.4", "scipy==1.12.0", "spglib==2.3.0", ] From 8592697f74c6ec557fee7b416a1246621ca3cc5c Mon Sep 17 00:00:00 2001 From: Jan Janssen Date: Mon, 12 Feb 2024 07:26:39 +0100 Subject: [PATCH 02/13] Update environment.yml --- .ci_support/environment.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.ci_support/environment.yml b/.ci_support/environment.yml index 290781b7..e3916dd8 100644 --- a/.ci_support/environment.yml +++ b/.ci_support/environment.yml @@ -3,7 +3,7 @@ channels: dependencies: - ase =3.22.1 - coverage -- numpy =1.26.3 +- numpy =1.26.4 - scipy =1.12.0 - spglib =2.3.0 - phonopy =2.21.0 From e4109676eb93e24dfab2e13057c049b112621e32 Mon Sep 17 00:00:00 2001 From: Jan Janssen Date: Mon, 12 Feb 2024 07:26:56 +0100 Subject: [PATCH 03/13] Update environment.yml --- binder/environment.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/binder/environment.yml b/binder/environment.yml index 1bd446f2..6221b6c9 100644 --- a/binder/environment.yml +++ b/binder/environment.yml @@ -3,7 +3,7 @@ channels: dependencies: - ase =3.22.1 - coverage -- numpy =1.26.3 +- numpy =1.26.4 - scipy =1.12.0 - spglib =2.3.0 - phonopy =2.21.0 From 31ced7a2a88fe8475c4aa5361495a5ee640e2b6b Mon Sep 17 00:00:00 2001 From: Jan Janssen Date: Mon, 12 Feb 2024 08:30:28 +0100 Subject: [PATCH 04/13] Update environment.yml --- .ci_support/environment.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.ci_support/environment.yml b/.ci_support/environment.yml index e3916dd8..537e73d5 100644 --- a/.ci_support/environment.yml +++ b/.ci_support/environment.yml @@ -7,5 +7,5 @@ dependencies: - scipy =1.12.0 - spglib =2.3.0 - phonopy =2.21.0 -- structuretoolkit =0.0.18 +- structuretoolkit =0.0.21 - seekpath =2.1.0 From 061e712a15b26a8d4148ac74c472ba4f604cb20a Mon Sep 17 00:00:00 2001 From: Jan Janssen Date: Mon, 12 Feb 2024 08:30:39 +0100 Subject: [PATCH 05/13] Update environment.yml --- binder/environment.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/binder/environment.yml b/binder/environment.yml index 6221b6c9..c1bc645e 100644 --- a/binder/environment.yml +++ b/binder/environment.yml @@ -7,7 +7,7 @@ dependencies: - scipy =1.12.0 - spglib =2.3.0 - phonopy =2.21.0 -- structuretoolkit =0.0.18 +- structuretoolkit =0.0.21 - seekpath =2.1.0 - gpaw =24.1.0 - lammps =2023.11.21 From 4673bd31553247e5fdf6bd62e57320af41dbfd3f Mon Sep 17 00:00:00 2001 From: Jan Janssen Date: Mon, 12 Feb 2024 08:31:11 +0100 Subject: [PATCH 06/13] Update pyproject.toml --- pyproject.toml | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/pyproject.toml b/pyproject.toml index 1809f2f9..0b8569a7 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -41,7 +41,7 @@ Repository = "https://github.com/pyiron/atomistics" phonopy = [ "phonopy==2.21.0", "seekpath==2.1.0", - "structuretoolkit==0.0.18", + "structuretoolkit==0.0.21", ] gpaw = [ "gpaw==24.1.0", @@ -61,7 +61,7 @@ qe = [ "pwtools==1.2.3" ] tqdm = [ - "tqdm==4.66.1" + "tqdm==4.66.2" ] [tool.setuptools.packages.find] From e22b45e72db65224b23cc576a118cd5213d8d6d4 Mon Sep 17 00:00:00 2001 From: Jan Janssen Date: Mon, 12 Feb 2024 08:42:56 +0100 Subject: [PATCH 07/13] Update environment.yml --- .ci_support/environment.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.ci_support/environment.yml b/.ci_support/environment.yml index 537e73d5..51db6214 100644 --- a/.ci_support/environment.yml +++ b/.ci_support/environment.yml @@ -5,7 +5,7 @@ dependencies: - coverage - numpy =1.26.4 - scipy =1.12.0 -- spglib =2.3.0 +- spglib =2.3.1 - phonopy =2.21.0 - structuretoolkit =0.0.21 - seekpath =2.1.0 From f6a894f3fd66a6c59a7001ae1105a9bd8a7e171d Mon Sep 17 00:00:00 2001 From: Jan Janssen Date: Mon, 12 Feb 2024 08:43:34 +0100 Subject: [PATCH 08/13] Update environment.yml --- binder/environment.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/binder/environment.yml b/binder/environment.yml index c1bc645e..7463dfd2 100644 --- a/binder/environment.yml +++ b/binder/environment.yml @@ -5,7 +5,7 @@ dependencies: - coverage - numpy =1.26.4 - scipy =1.12.0 -- spglib =2.3.0 +- spglib =2.3.1 - phonopy =2.21.0 - structuretoolkit =0.0.21 - seekpath =2.1.0 From b10965acff1c44507cd8bacda521e1a676476665 Mon Sep 17 00:00:00 2001 From: Jan Janssen Date: Mon, 12 Feb 2024 08:43:50 +0100 Subject: [PATCH 09/13] Update pyproject.toml --- pyproject.toml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/pyproject.toml b/pyproject.toml index 0b8569a7..4df10ee3 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -28,7 +28,7 @@ dependencies = [ "ase==3.22.1", "numpy==1.26.4", "scipy==1.12.0", - "spglib==2.3.0", + "spglib==2.3.1", ] dynamic = ["version"] From b3b9211a827f0757d437e343635d2f2cac3da45d Mon Sep 17 00:00:00 2001 From: Jan Janssen Date: Mon, 12 Feb 2024 14:08:04 +0100 Subject: [PATCH 10/13] Update pyproject.toml --- pyproject.toml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/pyproject.toml b/pyproject.toml index 4df10ee3..a39bb1ae 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -47,7 +47,7 @@ gpaw = [ "gpaw==24.1.0", ] lammps = [ - "pylammpsmpi==0.2.12", + "pylammpsmpi==0.2.13", "jinja2==3.1.3", "pandas==2.2.0", ] From 3de6afe8950c82a9f529e6350d19aa46c07e6cff Mon Sep 17 00:00:00 2001 From: Jan Janssen Date: Mon, 12 Feb 2024 14:08:27 +0100 Subject: [PATCH 11/13] Update environment.yml --- binder/environment.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/binder/environment.yml b/binder/environment.yml index 7463dfd2..f863ab1e 100644 --- a/binder/environment.yml +++ b/binder/environment.yml @@ -12,5 +12,5 @@ dependencies: - gpaw =24.1.0 - lammps =2023.11.21 - pandas =2.2.0 -- pylammpsmpi =0.2.12 +- pylammpsmpi =0.2.13 - jinja2 =3.1.3 From 52833031bcaa7a9f55333d8a0f454ce6ee4fdbd8 Mon Sep 17 00:00:00 2001 From: Jan Janssen Date: Mon, 12 Feb 2024 14:09:02 +0100 Subject: [PATCH 12/13] Update environment-lammps.yml --- .ci_support/environment-lammps.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.ci_support/environment-lammps.yml b/.ci_support/environment-lammps.yml index 60eabffc..584bca57 100644 --- a/.ci_support/environment-lammps.yml +++ b/.ci_support/environment-lammps.yml @@ -3,7 +3,7 @@ channels: dependencies: - lammps =2023.11.21 - pandas =2.2.0 -- pylammpsmpi =0.2.12 +- pylammpsmpi =0.2.13 - jinja2 =3.1.3 - iprpy-data =2023.07.25 - dynaphopy =1.17.15 From 807b619f72653ae569a27b365af7ee3c6893c289 Mon Sep 17 00:00:00 2001 From: Jan Janssen Date: Mon, 12 Feb 2024 16:13:00 +0100 Subject: [PATCH 13/13] Update environment-notebooks.yml --- .ci_support/environment-notebooks.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.ci_support/environment-notebooks.yml b/.ci_support/environment-notebooks.yml index 07b9cf39..62bfd001 100644 --- a/.ci_support/environment-notebooks.yml +++ b/.ci_support/environment-notebooks.yml @@ -6,7 +6,7 @@ dependencies: - gpaw =24.1.0 - lammps =2023.11.21 - pandas =2.2.0 -- pylammpsmpi =0.2.12 +- pylammpsmpi =0.2.13 - jinja2 =3.1.3 - iprpy-data =2023.07.25 - dynaphopy =1.17.15