From f311cc58bdb635cb0615e8a2f03341df4edda671 Mon Sep 17 00:00:00 2001 From: Jusong Yu Date: Mon, 29 May 2023 11:54:16 +0200 Subject: [PATCH] bump to use qe 7.2 from conda-forge (#404) From QE 7.2, the conda-forge support ARM64 architecture. --- aiidalab_qe/parameters/qeapp.yaml | 6 +++--- aiidalab_qe/setup_codes.py | 2 +- aiidalab_qe/steps.py | 2 +- 3 files changed, 5 insertions(+), 5 deletions(-) diff --git a/aiidalab_qe/parameters/qeapp.yaml b/aiidalab_qe/parameters/qeapp.yaml index 16bc9518..ca134622 100644 --- a/aiidalab_qe/parameters/qeapp.yaml +++ b/aiidalab_qe/parameters/qeapp.yaml @@ -7,9 +7,9 @@ run_bands: false run_pdos: false ## Codes -dos_code: dos-7.0@localhost -projwfc_code: projwfc-7.0@localhost -pw_code: pw-7.0@localhost +dos_code: dos-7.2@localhost +projwfc_code: projwfc-7.2@localhost +pw_code: pw-7.2@localhost ## Material settings spin_type: none diff --git a/aiidalab_qe/setup_codes.py b/aiidalab_qe/setup_codes.py index 56095df7..b9c67cc3 100644 --- a/aiidalab_qe/setup_codes.py +++ b/aiidalab_qe/setup_codes.py @@ -19,7 +19,7 @@ FN_LOCKFILE = Path.home().joinpath(".install-qe-on-localhost.lock") FN_DO_NOT_SETUP = Path.cwd().joinpath(".do-not-setup-on-localhost") -QE_VERSION = "7.0" +QE_VERSION = "7.2" CONDA_ENV_PREFIX = Path.home().joinpath( ".conda", "envs", f"quantum-espresso-{QE_VERSION}" diff --git a/aiidalab_qe/steps.py b/aiidalab_qe/steps.py index c86dd9b0..636652f4 100644 --- a/aiidalab_qe/steps.py +++ b/aiidalab_qe/steps.py @@ -528,7 +528,7 @@ def __init__(self, **kwargs): self.sssp_installation_status.observe(self._toggle_install_widgets, "installed") # The QE setup widget checks whether there are codes that match specific - # expected labels (e.g. "pw-7.0@localhost") and triggers both the + # expected labels (e.g. "pw-7.2@localhost") and triggers both the # installation of QE into a dedicated conda environment and the setup of # the codes in case that they are not already configured. self.qe_setup_status = QESetupWidget()