From f7ca2a287d53b22058d0fa0dfd360937254b4bdd Mon Sep 17 00:00:00 2001 From: AndresOrtegaGuerrero Date: Mon, 30 Sep 2024 10:17:21 +0000 Subject: [PATCH 1/2] adding phonopy_daint --- daint.cscs.ch/gpu/codes/phonopy.yml | 24 ++++++++++++++++++++++++ 1 file changed, 24 insertions(+) create mode 100644 daint.cscs.ch/gpu/codes/phonopy.yml diff --git a/daint.cscs.ch/gpu/codes/phonopy.yml b/daint.cscs.ch/gpu/codes/phonopy.yml new file mode 100644 index 0000000..63f9b3b --- /dev/null +++ b/daint.cscs.ch/gpu/codes/phonopy.yml @@ -0,0 +1,24 @@ +--- +label: '{{ code_name }}' +description: Phonopy +default_calc_job_plugin: phonopy.phonopy +filepath_executable: /users/aortega/miniconda3/envs/phonopy/bin/phonopy +prepend_text: | + export PATH="/users/aortega/miniconda3/bin:$PATH" + eval "$(conda shell.posix hook)" + conda activate /users/aortega/miniconda3/envs/phonopy +append_text: '' +metadata: + template_variables: + code_name: + type: list + key_display: Code name + options: + - phonopy + + version: + type: list + key_display: Phonopy version + options: + - '2.20.0' + default: '2.20.0' \ No newline at end of file From cb0bcc4e060ffa94fd979b778f38d80412912a16 Mon Sep 17 00:00:00 2001 From: AndresOrtegaGuerrero Date: Mon, 30 Sep 2024 10:19:24 +0000 Subject: [PATCH 2/2] pre-commit fix --- daint.cscs.ch/gpu/codes/phonopy.yml | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/daint.cscs.ch/gpu/codes/phonopy.yml b/daint.cscs.ch/gpu/codes/phonopy.yml index 63f9b3b..990def3 100644 --- a/daint.cscs.ch/gpu/codes/phonopy.yml +++ b/daint.cscs.ch/gpu/codes/phonopy.yml @@ -20,5 +20,5 @@ metadata: type: list key_display: Phonopy version options: - - '2.20.0' - default: '2.20.0' \ No newline at end of file + - 2.20.0 + default: 2.20.0