From 3f7bce8122405f9536f3746f372871226d4d7135 Mon Sep 17 00:00:00 2001 From: gmatteo Date: Tue, 29 Aug 2023 16:17:42 +0200 Subject: [PATCH] v0.9.6 --- CHANGELOG.rst | 6 +++++- abipy/core/release.py | 2 +- abipy/ml/aseml.py | 4 ++-- 3 files changed, 8 insertions(+), 4 deletions(-) diff --git a/CHANGELOG.rst b/CHANGELOG.rst index ba8d3825d..92eb1f3e3 100644 --- a/CHANGELOG.rst +++ b/CHANGELOG.rst @@ -1,4 +1,8 @@ +Release 0.9.6: + + * Version compatible with aiida-common-workflows. + Release 0.9.5: * Force make_dte_inputs to consider the psp to be in LDA @@ -7,7 +11,7 @@ Release 0.9.5: Release 0.9.4: - * Require pymatgen == 2023.7.17 + * pymatgen == 2023.7.17 is highly recommended. Release 0.9.3: diff --git a/abipy/core/release.py b/abipy/core/release.py index 6bde36ac5..e3a95d331 100644 --- a/abipy/core/release.py +++ b/abipy/core/release.py @@ -13,7 +13,7 @@ # release. 'dev' as a _version_extra string means this is a development version _version_major = 0 _version_minor = 9 -_version_micro = 4 # use '' for first of series, number for 1 and above +_version_micro = 6 # use '' for first of series, number for 1 and above #_version_extra = 'dev' _version_extra = '' # Uncomment this for full releases diff --git a/abipy/ml/aseml.py b/abipy/ml/aseml.py index 52acff13f..115ddd86a 100644 --- a/abipy/ml/aseml.py +++ b/abipy/ml/aseml.py @@ -2214,9 +2214,9 @@ def get_energy_step(step: dict) -> float: from pymatgen.io.vasp.outputs import Vasprun vasprun = Vasprun(self.filepath) - num_steps = vasprun.ionic_steps + num_steps = len(vasprun.ionic_steps) if self.traj_range is None: self.traj_range = range(0, num_steps, 1) - for istep, step in vasprun.ionic_steps: + for istep, step in enumerate(vasprun.ionic_steps): #print(step.keys()) if not istep in self.traj_range: continue structure, forces, stress = step["structure"], step["forces"], step["stress"]