From 0a9fd72e4861fc4fd722cc54e6f0e12ad811eafa Mon Sep 17 00:00:00 2001 From: Junwen Yin Date: Wed, 15 Apr 2026 16:07:47 +0100 Subject: [PATCH 01/14] Add TDEP input generation for NVT post-processing --- .gitignore | 1 + .../tutorials/python/anharmonic_phonons.ipynb | 471 ++++++++++++++++++ docs/source/tutorials/python/index.rst | 1 + janus_core/calculations/md.py | 20 +- janus_core/helpers/janus_types.py | 5 + janus_core/processing/tdep.py | 147 ++++++ tests/test_tdep.py | 74 +++ 7 files changed, 717 insertions(+), 2 deletions(-) create mode 100644 docs/source/tutorials/python/anharmonic_phonons.ipynb create mode 100644 janus_core/processing/tdep.py create mode 100644 tests/test_tdep.py diff --git a/.gitignore b/.gitignore index eb0776ab..8a4137c3 100644 --- a/.gitignore +++ b/.gitignore @@ -39,3 +39,4 @@ results/ logs/ *.model tests/models/extra +!docs/source/tutorials/python/anharmonic_phonons.ipynb diff --git a/docs/source/tutorials/python/anharmonic_phonons.ipynb b/docs/source/tutorials/python/anharmonic_phonons.ipynb new file mode 100644 index 00000000..2eb2cfe8 --- /dev/null +++ b/docs/source/tutorials/python/anharmonic_phonons.ipynb @@ -0,0 +1,471 @@ +{ + "cells": [ + { + "cell_type": "markdown", + "id": "acfd5c8f", + "metadata": {}, + "source": [ + "# Anharmonic Phonons From NVT Molecular Dynamics\n", + "\n", + "[![badge](https://colab.research.google.com/assets/colab-badge.svg)](https://colab.research.google.com/github/stfc/janus-core/blob/main/docs/source/tutorials/python/anharmonic_phonons.ipynb)\n", + "\n", + "This tutorial shows how to generate standard TDEP (https://tdep-developers.github.io/tdep/) input files through `post_process_kwargs` while running an NVT molecular dynamics simulation with `janus-core`, and then use them to compute anharmonic phonon properties with TDEP.\n", + "\n", + "The workflow is:\n", + "\n", + "1. Build a unit cell and supercell.\n", + "2. Run a small NVT molecular dynamics simulation with `janus-core`.\n", + "3. Automatically generate standard TDEP input files.\n", + "4. Use TDEP to extract force constants and compute anharmonic phonon properties.\n", + "\n" + ] + }, + { + "cell_type": "code", + "execution_count": 2, + "id": "9751041e", + "metadata": {}, + "outputs": [], + "source": [ + "from pathlib import Path\n", + "\n", + "from ase.build import bulk\n", + "from ase.io import write\n", + "\n", + "from janus_core.calculations.md import NVT\n", + "from janus_core.calculations.single_point import SinglePoint\n", + "\n" + ] + }, + { + "cell_type": "markdown", + "id": "5b840b9c", + "metadata": {}, + "source": [ + "## Build The Unit Cell And Supercell\n", + "\n", + "We first construct a rocksalt NaCl unit cell and expand it to a `2 x 2 x 2` supercell.\n", + "\n", + "The unit-cell structure is used to generate `infile.ucposcar`, while the supercell structure is used both for the molecular dynamics simulation and to generate `infile.ssposcar`.\n", + "\n" + ] + }, + { + "cell_type": "code", + "execution_count": 3, + "id": "9cfcc50b", + "metadata": {}, + "outputs": [ + { + "data": { + "text/plain": [ + "(PosixPath('unit_cell.cif'), PosixPath('supercell.cif'))" + ] + }, + "execution_count": 3, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "unit_cell = bulk(\"NaCl\", \"rocksalt\", a=5.63, cubic=True)\n", + "supercell = unit_cell * (2, 2, 2)\n", + "\n", + "write(\"unit_cell.cif\", unit_cell)\n", + "write(\"supercell.cif\", supercell)\n", + "\n", + "Path(\"unit_cell.cif\"), Path(\"supercell.cif\")\n" + ] + }, + { + "cell_type": "markdown", + "id": "036f06e1", + "metadata": {}, + "source": [ + "## Run NVT Molecular Dynamics And Generate TDEP Inputs\n", + "\n", + "We now run a small NVT molecular dynamics simulation using the supercell structure.\n", + "\n", + "TDEP input generation is enabled through `post_process_kwargs`. This automatically writes the following files into `tdep-inputs/` after the MD run finishes:\n", + "\n", + "- `infile.ucposcar`\n", + "- `infile.ssposcar`\n", + "- `infile.positions`\n", + "- `infile.forces`\n", + "- `infile.stat`\n", + "- `infile.meta`\n" + ] + }, + { + "cell_type": "code", + "execution_count": 5, + "id": "b3c201e8", + "metadata": {}, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Using Materials Project MACE for MACECalculator with /Users/junwen.yin/.cache/mace/20231210mace128L0_energy_epoch249model\n", + "Using float64 for MACECalculator, which is slower but more accurate. Recommended for geometry optimization.\n", + "Using head Default out of ['Default']\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + "/Users/junwen.yin/research/8-tdep/janus-core/.venv/lib/python3.12/site-packages/mace/calculators/mace.py:197: UserWarning: Environment variable TORCH_FORCE_NO_WEIGHTS_ONLY_LOAD detected, since the`weights_only` argument was not explicitly passed to `torch.load`, forcing weights_only=False.\n", + " torch.load(f=model_path, map_location=device)\n", + "/Users/junwen.yin/research/8-tdep/janus-core/.venv/lib/python3.12/site-packages/ase/md/langevin.py:110: FutureWarning: The implementation of `fixcm=True` in `Langevin` does not strictly sample the correct NVT distributions. The deviations are typically small for large systems but can be more pronounced for small systems. Use `fixcm=False` together with `ase.constraints.FixCom`. `fixcm` is deprecated since ASE 3.28.0 and will be removed in a future release.\n", + " warnings.warn(msg, FutureWarning)\n", + "/Users/junwen.yin/research/8-tdep/janus-core/.venv/lib/python3.12/site-packages/ase/io/extxyz.py:320: UserWarning: Skipping unhashable information real_time\n", + " warnings.warn('Skipping unhashable information '\n" + ] + } + ], + "source": [ + "single_point = SinglePoint(\n", + " struct=\"supercell.cif\",\n", + " arch=\"mace_mp\",\n", + " model=\"small\",\n", + ")\n", + "\n", + "nvt = NVT(\n", + " struct=single_point.struct,\n", + " temp=300.0,\n", + " steps=200,\n", + " timestep=1.0,\n", + " traj_every=20,\n", + " stats_every=20,\n", + " file_prefix=\"janus_results/NaCl-nvt-T300\",\n", + " post_process_kwargs={\n", + " \"tdep_compute\": True,\n", + " \"tdep_unit_cell_file\": \"unit_cell.cif\",\n", + " \"tdep_supercell_file\": \"supercell.cif\",\n", + " \"tdep_output_dir\": \"janus_results/tdep-inputs\",\n", + " },\n", + ")\n", + "\n", + "nvt.run()\n" + ] + }, + { + "cell_type": "markdown", + "id": "28caa974", + "metadata": {}, + "source": [ + "## Check The Generated TDEP Input Files\n", + "\n", + "After the molecular dynamics simulation completes, the TDEP input files should be available in the `tdep-inputs/` directory.\n" + ] + }, + { + "cell_type": "code", + "execution_count": 6, + "id": "4c69c025", + "metadata": {}, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "infile.ucposcar True janus_results/tdep-inputs/infile.ucposcar\n", + "infile.ssposcar True janus_results/tdep-inputs/infile.ssposcar\n", + "infile.positions True janus_results/tdep-inputs/infile.positions\n", + "infile.forces True janus_results/tdep-inputs/infile.forces\n", + "infile.stat True janus_results/tdep-inputs/infile.stat\n", + "infile.meta True janus_results/tdep-inputs/infile.meta\n" + ] + } + ], + "source": [ + "required_files = [\n", + " \"infile.ucposcar\",\n", + " \"infile.ssposcar\",\n", + " \"infile.positions\",\n", + " \"infile.forces\",\n", + " \"infile.stat\",\n", + " \"infile.meta\",\n", + "]\n", + "\n", + "for name in required_files:\n", + " path = Path(\"janus_results/tdep-inputs\") / name\n", + " print(name, path.exists(), path)\n" + ] + }, + { + "cell_type": "markdown", + "id": "54941085", + "metadata": {}, + "source": [ + "## Run TDEP\n", + "\n", + "We now move into the `tdep-inputs/` directory and run the TDEP commands needed to extract force constants and compute phonon dispersion relations and density of states. We assume you have already install TDEP using conda following https://github.com/tdep-developers/tdep/blob/main/INSTALL.md\n", + "\n", + "In this example we:\n", + "\n", + "1. Extract second-order force constants.\n", + "2. Copy `outfile.forceconstant` to `infile.forceconstant`.\n", + "3. Compute phonon dispersion relations and phonon density of states.\n" + ] + }, + { + "cell_type": "code", + "execution_count": 8, + "id": "aded15b6", + "metadata": {}, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "/Users/junwen.yin/research/8-tdep/janus-core/docs/source/tutorials/python/janus_results/tdep-inputs\n", + "/Users/junwen.yin/research/8-tdep/janus-core/docs/source/tutorials/python/janus_results/tdep-inputs\n", + "infile.forces infile.positions infile.stat\n", + "infile.meta infile.ssposcar infile.ucposcar\n" + ] + } + ], + "source": [ + "%cd janus_results/tdep-inputs\n", + "!pwd\n", + "!ls\n" + ] + }, + { + "cell_type": "code", + "execution_count": 9, + "id": "7dc12325", + "metadata": {}, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\n", + "CondaError: Run 'conda init' before 'conda activate'\n", + "\n", + " READ STRUCTURE AND SETUP CUTOFFS\n", + " ... reading unitcell\n", + " ... min cutoff: 2.81781\n", + " ... max cutoff: 5.62995\n", + " --> rc2 cutoff: 100.00000\n", + " --> rc3 cutoff: -1.00000\n", + " --> rc4 cutoff: -1.00000\n", + " \n", + " DETERMINING SYMMETRY OF INTERACTION TENSORS\n", + " ... constructed distance tables (0.00477s)\n", + " ... built singlets\n", + " ... built pairs\n", + " ... built prototype tuplets (0.00018s)\n", + " ... expanded symmetry operations (0.26086s)\n", + " ... reducing pairs 100.0% |========================================| 0.00022s\n", + " ... mapping pairs 100.0% |========================================| 0.00371s\n", + " N singlet shells: 2\n", + " shell: 1 4\n", + " shell: 2 4\n", + " N pair shells: 6\n", + " shell: 1 4 0.0000000000000000 \n", + " shell: 2 4 0.0000000000000000 \n", + " shell: 3 48 2.8149999999999999 \n", + " shell: 4 48 3.9810111780802626 \n", + " shell: 5 48 3.9810111780802626 \n", + " shell: 6 64 4.8757230233063895 \n", + " ... determined singlet nullspace\n", + " ... determined pair nullspace\n", + " ... determined dielectric tensor nullspace\n", + " ... determined Born charge nullspace\n", + " Interactions:\n", + " firstorder forceconstant: 0 0\n", + " secondorder forceconstant: 6 10\n", + " thirdorder forceconstant: 0 0\n", + " fourthorder forceconstant: 0 0\n", + " dielectric constant: 0 0\n", + " dielectric singlet: 0 0\n", + " dielectric pair: 0 0\n", + " born effective charge singlet: 2 0\n", + " born effective charge pair: 0 0\n", + " born effective charge triplet: 0 0\n", + " \n", + " READING SIMULATION FROM FILE\n", + " ... made space and decided on heuristics\n", + " ... reading simulation 100.0% |========================================| 0.00164s\n", + " ... got displacements\n", + " ... short summary of simulation:\n", + " number of atoms: 64\n", + " number of configurations: 11\n", + " timestep (fs): 0.00000\n", + " average temperature (K): 203.06609\n", + " thermostat set to (K): 300.00000\n", + " average pressure (GPa): 1.48010\n", + " average stresstensor xx xy xz (GPa): 1.4602 -0.0083 -0.0120 \n", + " average stresstensor yx yy yz (GPa): -0.0083 1.5888 -0.0033 \n", + " average stresstensor zx zy zz (GPa): -0.0120 -0.0033 1.3913 \n", + " ... finished reading simulation (0.00251s)\n", + " \n", + " REPORT GRADE OF OVERDETERMINATION\n", + " total number of equations: 2112\n", + " number of FC up 2. order: 10 --> overdetermination ratio: 211.2\n", + " \n", + " SOLVING FOR INTERACTION TENSORS\n", + " ... distributed data\n", + " ... no polar interactions to worry about\n", + " \n", + " GENERATING CONSTRAINTS\n", + " ... 0 secondorder constraints (0.00127s)\n", + " ... created 0 constraints (0.00129s)\n", + " ... creating fc coefficients 100.0% |========================================| 0.00309s\n", + " ... least squares solver\n", + " ... solved second order (0.00080s)\n", + " ... finished solving for forceconstants\n", + " ... diagnostics from three-fold cross-validation:\n", + " R^2 stddev energy (meV/atom)\n", + " input: 7.9755670\n", + " second order: 0.91244 0.7785616\n", + " \n", + " ELASTIC CONSTANTS (short range) (GPa):\n", + " 55.98341 21.55646 21.55646 0.00000 0.00000 0.00000\n", + " 21.55646 55.98341 21.55646 0.00000 0.00000 0.00000\n", + " 21.55646 21.55646 55.98341 0.00000 0.00000 0.00000\n", + " 0.00000 0.00000 0.00000 9.58007 0.00000 0.00000\n", + " 0.00000 0.00000 0.00000 0.00000 9.58007 0.00000\n", + " 0.00000 0.00000 0.00000 0.00000 0.00000 9.58007\n", + " ELASTIC CONSTANTS (long range) (GPa):\n", + " 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000\n", + " 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000\n", + " 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000\n", + " 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000\n", + " 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000\n", + " 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000\n", + " ELASTIC CONSTANTS (total) (GPa):\n", + " 55.98341 21.55646 21.55646 0.00000 0.00000 0.00000\n", + " 21.55646 55.98341 21.55646 0.00000 0.00000 0.00000\n", + " 21.55646 21.55646 55.98341 0.00000 0.00000 0.00000\n", + " 0.00000 0.00000 0.00000 9.58007 0.00000 0.00000\n", + " 0.00000 0.00000 0.00000 0.00000 9.58007 0.00000\n", + " 0.00000 0.00000 0.00000 0.00000 0.00000 9.58007\n", + " \n", + " ENERGIES (meV/atom):\n", + " rms std std(res)\n", + " input: 25.412166 9.354682 -\n", + " second order: 25.462545 9.490685 0.875714\n", + " \n", + " FORCES (eV/A):\n", + " rms rms(res) std(res) R^2(res) normalized std(res)\n", + " input: 0.338863 0.338863 0.195643 - -\n", + " second order: 0.323865 0.099698 0.057561 0.913438 0.294214 <-- anharmonicity measure\n", + " \n", + " BASELINE ENERGY (eV/atom):\n", + " U0: -3.378462\n", + " \n", + " Done in 0.52265s\n", + " \n", + " Calculating phonon dispersions on a q-point path\n", + " ... getting standard q-path\n", + " ... interpolating points for path\n", + " ... getting small group for each q-point\n", + " ... building axis for plots\n", + " ... setting ticks\n", + " ... calculating frequencies 100.0% |========================================| 0.62839s\n", + " Calculated dispersion on path in 0.62841s\n", + " \n", + " Settings: \n", + " mode Gruneisen parameters: F\n", + " number of bands: 24\n", + " number of paths: 5\n", + " number of points on each path: 100\n", + " \n", + " path 1: from GM to X\n", + " starting point: cartesian 0.000000 0.000000 0.000000 fractional 0.000000 0.000000 0.000000 \n", + " ending point: cartesian 0.000000 0.046996 0.000000 fractional 0.000000 0.500000 0.000000 \n", + " path 2: from X to M\n", + " starting point: cartesian 0.000000 0.046996 0.000000 fractional 0.000000 0.500000 0.000000 \n", + " ending point: cartesian-0.046996 0.046996 0.000000 fractional-0.500000 0.500000 0.000000 \n", + " path 3: from M to GM\n", + " starting point: cartesian-0.046996 0.046996 0.000000 fractional-0.500000 0.500000 0.000000 \n", + " ending point: cartesian 0.000000 0.000000 0.000000 fractional 0.000000 0.000000 0.000000 \n", + " path 4: from GM to R\n", + " starting point: cartesian 0.000000 0.000000 0.000000 fractional 0.000000 0.000000 0.000000 \n", + " ending point: cartesian-0.046996 0.046996 -0.046996 fractional-0.500000 0.500000 -0.500000 \n", + " path 5: from R to M\n", + " starting point: cartesian-0.046996 0.046996 -0.046996 fractional-0.500000 0.500000 -0.500000 \n", + " ending point: cartesian 0.000000 0.046996 -0.046996 fractional 0.000000 0.500000 -0.500000 \n", + " \n", + " ... got the phonon bandstructure in 0.629575014s\n", + " \n", + " Determining activity\n", + " ... not Raman active\n", + " ... IR active\n", + " ... transformed IR coefficient\n", + " ... found 3 active q-points\n", + " ... found 0 Raman active modes\n", + " ... found 6 IR active modes\n", + " ... activity written to outfile.mode_activity.csv\n", + " \n", + " Calculating phonon dispersion across the Brillouin zone\n", + " \n", + " Calculating full dispersion relations over 1 MPI ranks\n", + " ... irreducible dispersions 100.0% |========================================| 0.36181s\n", + " ... full dispersions 100.0% |========================================| 0.26082s\n", + " Calculated the full dispersion relations in 0.62340s\n", + " \n", + " Calculating phonon density of states\n", + " ... adaptive gaussian integration, scalingfactor = 1.00000, N energy points: 400\n", + " ... integrating phonon DOS 100.0% |========================================| 0.00549s\n", + " ... raw normalization (should be 1): 0.99984938748671104 \n", + " Finished calculating the phonon density of states (0.00602s)\n", + " \n", + " All done in 4.59903s\n" + ] + } + ], + "source": [ + "!conda activate tdep\n", + "!extract_forceconstants -rc2 100\n", + "!cp outfile.forceconstant infile.forceconstant\n", + "!phonon_dispersion_relations --dos -p\n", + "!gnuplot outfile.dispersion_relations.gnuplot_pdf " + ] + }, + { + "cell_type": "markdown", + "id": "4246dbef", + "metadata": {}, + "source": [ + "## Inspect The TDEP Outputs\n", + "\n", + "After the TDEP commands finish, you should see output files such as:\n", + "\n", + "- `outfile.forceconstant`\n", + "- `outfile.dispersion_relations`\n", + "- `outfile.dispersion_relations.pdf`\n", + "- `outfile.phonon_dos`\n", + "- `outfile.phonon_dos.hdf5`\n", + "\n", + "These files can then be used to inspect the anharmonic phonon dispersion and density of states.\n" + ] + } + ], + "metadata": { + "kernelspec": { + "display_name": "janus-core (3.12.12)", + "language": "python", + "name": "python3" + }, + "language_info": { + "codemirror_mode": { + "name": "ipython", + "version": 3 + }, + "file_extension": ".py", + "mimetype": "text/x-python", + "name": "python", + "nbconvert_exporter": "python", + "pygments_lexer": "ipython3", + "version": "3.12.12" + } + }, + "nbformat": 4, + "nbformat_minor": 5 +} diff --git a/docs/source/tutorials/python/index.rst b/docs/source/tutorials/python/index.rst index a27ed4f8..875b427c 100644 --- a/docs/source/tutorials/python/index.rst +++ b/docs/source/tutorials/python/index.rst @@ -12,3 +12,4 @@ Python Tutorials phonons neb elasticity + anharmonic_phonons diff --git a/janus_core/calculations/md.py b/janus_core/calculations/md.py index e83d061b..03a6da6b 100644 --- a/janus_core/calculations/md.py +++ b/janus_core/calculations/md.py @@ -53,6 +53,7 @@ ) from janus_core.processing.correlator import Correlation from janus_core.processing.post_process import compute_rdf, compute_vaf +from janus_core.processing.tdep import build_tdep_inputs_from_nvt units = create_units("2014") DENS_FACT = (units.m / 1.0e2) ** 3 / units.mol @@ -1282,11 +1283,11 @@ def _post_process(self) -> None: # Nothing to do if not any( self.post_process_kwargs.get(kwarg, None) - for kwarg in ("rdf_compute", "vaf_compute") + for kwarg in ("rdf_compute", "vaf_compute", "tdep_compute") ): warn( "Post-processing arguments present, but no computation requested. " - "Please set either 'rdf_compute' or 'vaf_compute' " + "Please set 'rdf_compute' or 'vaf_compute' or 'tdep_compute' " "to do post-processing.", stacklevel=2, ) @@ -1331,6 +1332,21 @@ def _post_process(self) -> None: atoms_filter=self.post_process_kwargs.get("vaf_atoms", None), ) + if self.post_process_kwargs.get("tdep_compute", False): + tdep_output_dir = self.post_process_kwargs.get("tdep_output_dir", None) + if tdep_output_dir is None: + tdep_output_dir = self._build_filename("tdep-inputs", filename=None) + + build_tdep_inputs_from_nvt( + unit_cell_file=self.post_process_kwargs["tdep_unit_cell_file"], + supercell=self.post_process_kwargs["tdep_supercell_file"], + traj_file=self.traj_file, + stats_file=self.stats_file, + temperature=self.temp, + output_dir=tdep_output_dir, + timestep=0.0, + ) + def _write_restart(self) -> None: """Write restart file and (optionally) rotate files saved.""" step = self.offset + self.dyn.nsteps diff --git a/janus_core/helpers/janus_types.py b/janus_core/helpers/janus_types.py index c19056b3..b5cf2776 100644 --- a/janus_core/helpers/janus_types.py +++ b/janus_core/helpers/janus_types.py @@ -78,6 +78,11 @@ class PostProcessKwargs(TypedDict, total=False): vaf_stop: int | None vaf_step: int vaf_output_files: Sequence[PathLike] | None + # TDEP + tdep_compute: bool + tdep_output_dir: PathLike | None + tdep_unit_cell_file: PathLike + tdep_supercell_file: PathLike class Correlation(TypedDict, total=True): diff --git a/janus_core/processing/tdep.py b/janus_core/processing/tdep.py new file mode 100644 index 00000000..b5bf7186 --- /dev/null +++ b/janus_core/processing/tdep.py @@ -0,0 +1,147 @@ +"""Utilities for generating TDEP input files.""" + +from __future__ import annotations + +from pathlib import Path + +from ase import Atoms +from ase.io import read, write +import numpy as np + +from janus_core.helpers.janus_types import PathLike + + +def build_tdep_inputs_from_nvt( + *, + unit_cell_file: PathLike, + supercell: Atoms | PathLike, + traj_file: PathLike, + stats_file: PathLike, + temperature: float, + output_dir: PathLike, + timestep: float = 0.0, +) -> dict[str, Path]: + """ + Build TDEP input files from NVT molecular dynamics outputs. + + Parameters + ---------- + unit_cell_file + Path to the unit-cell structure file used to generate ``infile.ucposcar``. + supercell + Supercell structure or path used to generate ``infile.ssposcar``. + traj_file + Path to the MD trajectory file. + stats_file + Path to the MD statistics file. + temperature + MD temperature in K, written to ``infile.meta``. + output_dir + Directory where the TDEP input files will be written. + timestep + Time interval between exported configurations in fs. Default is ``0.0``. + + Returns + ------- + dict[str, Path] + Mapping from TDEP standard filenames to their output paths. + """ + unit_cell_file = Path(unit_cell_file) + traj_file = Path(traj_file) + stats_file = Path(stats_file) + output_dir = Path(output_dir) + + if isinstance(supercell, Atoms): + supercell_atoms = supercell + else: + supercell = Path(supercell) + supercell_atoms = read(supercell) + + output_dir.mkdir(parents=True, exist_ok=True) + + ucposcar_path = output_dir / "infile.ucposcar" + ssposcar_path = output_dir / "infile.ssposcar" + positions_path = output_dir / "infile.positions" + forces_path = output_dir / "infile.forces" + stat_path = output_dir / "infile.stat" + meta_path = output_dir / "infile.meta" + + trajectory = read(traj_file, index=":") + n_atoms = len(trajectory[0]) + n_steps = len(trajectory) + + with open(meta_path, "w", encoding="utf-8") as file: + file.write(f"{n_atoms} # N atoms\n") + file.write(f"{n_steps} # N timesteps\n") + file.write(f"{timestep} # timestep in fs\n") + file.write(f"{temperature} # temperature in K\n") + + unit_cell = read(unit_cell_file) + if len(supercell_atoms) != n_atoms: + raise ValueError( + "The number of atoms in supercell must match the number of atoms " + "in traj_file." + ) + + write(ucposcar_path, unit_cell, format="vasp") + write(ssposcar_path, supercell_atoms, format="vasp") + + with open(positions_path, "w", encoding="utf-8") as file: + for atoms in trajectory: + for position in atoms.get_scaled_positions(): + file.write( + f"{position[0]:.12f} {position[1]:.12f} {position[2]:.12f}\n" + ) + + with open(forces_path, "w", encoding="utf-8") as file: + for atoms in trajectory: + for force in atoms.get_forces(): + file.write(f"{force[0]:25.12f}{force[1]:25.12f}{force[2]:25.12f}\n") + + stats_data = np.atleast_2d(np.loadtxt(stats_file, comments="#")) + + if len(stats_data) != n_steps: + raise ValueError( + "The number of rows in stats_file must match the number of frames " + "in traj_file." + ) + + time_fs = stats_data[:, 2] + e_pot = stats_data[:, 3] * n_atoms + e_kin = stats_data[:, 4] * n_atoms + temperature_data = stats_data[:, 5] + e_tot = stats_data[:, 6] * n_atoms + pressure = stats_data[:, 9] + stress_xx = stats_data[:, 10] + stress_yy = stats_data[:, 11] + stress_zz = stats_data[:, 12] + stress_yz = stats_data[:, 13] + stress_xz = stats_data[:, 14] + stress_xy = stats_data[:, 15] + + with open(stat_path, "w", encoding="utf-8") as file: + for i in range(len(time_fs)): + file.write( + f"{i:d} " + f"{time_fs[i]:.12f} " + f"{e_tot[i]:.12f} " + f"{e_pot[i]:.12f} " + f"{e_kin[i]:.12f} " + f"{temperature_data[i]:.12f} " + f"{pressure[i]:.12f} " + f"{stress_xx[i]:.12f} " + f"{stress_yy[i]:.12f} " + f"{stress_zz[i]:.12f} " + f"{stress_xz[i]:.12f} " + f"{stress_yz[i]:.12f} " + f"{stress_xy[i]:.12f}\n" + ) + + return { + "infile.ucposcar": ucposcar_path, + "infile.ssposcar": ssposcar_path, + "infile.positions": positions_path, + "infile.forces": forces_path, + "infile.stat": stat_path, + "infile.meta": meta_path, + } diff --git a/tests/test_tdep.py b/tests/test_tdep.py new file mode 100644 index 00000000..dd57de21 --- /dev/null +++ b/tests/test_tdep.py @@ -0,0 +1,74 @@ +"""Tests for TDEP input generation.""" + +from __future__ import annotations + +from pathlib import Path + +from ase.io import write + +from janus_core.calculations.md import NVT +from janus_core.calculations.single_point import SinglePoint + + +def test_nvt_tdep(tmp_path) -> None: + """Generate TDEP input files through MD NVT post-processing.""" + unit_cell_file = Path(__file__).parent / "data" / "NaCl.cif" + supercell_file = tmp_path / "supercell.cif" + output_dir = tmp_path / "tdep-inputs" + + single_point = SinglePoint( + struct=unit_cell_file, + arch="mace", + model=Path(__file__).parent / "models" / "mace_mp_small.model", + ) + + write(supercell_file, single_point.struct, format="cif") + + nvt = NVT( + struct=single_point.struct, + temp=300.0, + steps=10, + traj_every=1, + stats_every=1, + file_prefix=tmp_path / "NaCl-nvt-T300.0", + post_process_kwargs={ + "tdep_compute": True, + "tdep_unit_cell_file": unit_cell_file, + "tdep_supercell_file": supercell_file, + "tdep_output_dir": output_dir, + }, + ) + + nvt.run() + + expected_files = { + "infile.ucposcar", + "infile.ssposcar", + "infile.positions", + "infile.forces", + "infile.stat", + "infile.meta", + } + + for name in expected_files: + assert (output_dir / name).exists() + + meta_lines = (output_dir / "infile.meta").read_text(encoding="utf-8").splitlines() + + assert len(meta_lines) == 4 + assert meta_lines[0].endswith("# N atoms") + assert meta_lines[1].endswith("# N timesteps") + assert meta_lines[2] == "0.0 # timestep in fs" + assert meta_lines[3] == "300.0 # temperature in K" + + positions_lines = ( + (output_dir / "infile.positions").read_text(encoding="utf-8").splitlines() + ) + forces_lines = ( + (output_dir / "infile.forces").read_text(encoding="utf-8").splitlines() + ) + stat_lines = (output_dir / "infile.stat").read_text(encoding="utf-8").splitlines() + + assert len(positions_lines) > 0 + assert len(forces_lines) > 0 + assert len(stat_lines) > 0 From 924aea7e778bb930039645217f0ac703701d59d9 Mon Sep 17 00:00:00 2001 From: Junwen Yin Date: Wed, 15 Apr 2026 16:16:59 +0100 Subject: [PATCH 02/14] Update anharmonic phonons tutorial --- .../tutorials/python/anharmonic_phonons.ipynb | 271 ++---------------- 1 file changed, 16 insertions(+), 255 deletions(-) diff --git a/docs/source/tutorials/python/anharmonic_phonons.ipynb b/docs/source/tutorials/python/anharmonic_phonons.ipynb index 2eb2cfe8..5cf5a1df 100644 --- a/docs/source/tutorials/python/anharmonic_phonons.ipynb +++ b/docs/source/tutorials/python/anharmonic_phonons.ipynb @@ -22,7 +22,7 @@ }, { "cell_type": "code", - "execution_count": 2, + "execution_count": null, "id": "9751041e", "metadata": {}, "outputs": [], @@ -33,8 +33,7 @@ "from ase.io import write\n", "\n", "from janus_core.calculations.md import NVT\n", - "from janus_core.calculations.single_point import SinglePoint\n", - "\n" + "from janus_core.calculations.single_point import SinglePoint" ] }, { @@ -52,21 +51,10 @@ }, { "cell_type": "code", - "execution_count": 3, + "execution_count": null, "id": "9cfcc50b", "metadata": {}, - "outputs": [ - { - "data": { - "text/plain": [ - "(PosixPath('unit_cell.cif'), PosixPath('supercell.cif'))" - ] - }, - "execution_count": 3, - "metadata": {}, - "output_type": "execute_result" - } - ], + "outputs": [], "source": [ "unit_cell = bulk(\"NaCl\", \"rocksalt\", a=5.63, cubic=True)\n", "supercell = unit_cell * (2, 2, 2)\n", @@ -74,7 +62,7 @@ "write(\"unit_cell.cif\", unit_cell)\n", "write(\"supercell.cif\", supercell)\n", "\n", - "Path(\"unit_cell.cif\"), Path(\"supercell.cif\")\n" + "Path(\"unit_cell.cif\"), Path(\"supercell.cif\")" ] }, { @@ -98,32 +86,10 @@ }, { "cell_type": "code", - "execution_count": 5, + "execution_count": null, "id": "b3c201e8", "metadata": {}, - "outputs": [ - { - "name": "stdout", - "output_type": "stream", - "text": [ - "Using Materials Project MACE for MACECalculator with /Users/junwen.yin/.cache/mace/20231210mace128L0_energy_epoch249model\n", - "Using float64 for MACECalculator, which is slower but more accurate. Recommended for geometry optimization.\n", - "Using head Default out of ['Default']\n" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "/Users/junwen.yin/research/8-tdep/janus-core/.venv/lib/python3.12/site-packages/mace/calculators/mace.py:197: UserWarning: Environment variable TORCH_FORCE_NO_WEIGHTS_ONLY_LOAD detected, since the`weights_only` argument was not explicitly passed to `torch.load`, forcing weights_only=False.\n", - " torch.load(f=model_path, map_location=device)\n", - "/Users/junwen.yin/research/8-tdep/janus-core/.venv/lib/python3.12/site-packages/ase/md/langevin.py:110: FutureWarning: The implementation of `fixcm=True` in `Langevin` does not strictly sample the correct NVT distributions. The deviations are typically small for large systems but can be more pronounced for small systems. Use `fixcm=False` together with `ase.constraints.FixCom`. `fixcm` is deprecated since ASE 3.28.0 and will be removed in a future release.\n", - " warnings.warn(msg, FutureWarning)\n", - "/Users/junwen.yin/research/8-tdep/janus-core/.venv/lib/python3.12/site-packages/ase/io/extxyz.py:320: UserWarning: Skipping unhashable information real_time\n", - " warnings.warn('Skipping unhashable information '\n" - ] - } - ], + "outputs": [], "source": [ "single_point = SinglePoint(\n", " struct=\"supercell.cif\",\n", @@ -147,7 +113,7 @@ " },\n", ")\n", "\n", - "nvt.run()\n" + "nvt.run()" ] }, { @@ -162,23 +128,10 @@ }, { "cell_type": "code", - "execution_count": 6, + "execution_count": null, "id": "4c69c025", "metadata": {}, - "outputs": [ - { - "name": "stdout", - "output_type": "stream", - "text": [ - "infile.ucposcar True janus_results/tdep-inputs/infile.ucposcar\n", - "infile.ssposcar True janus_results/tdep-inputs/infile.ssposcar\n", - "infile.positions True janus_results/tdep-inputs/infile.positions\n", - "infile.forces True janus_results/tdep-inputs/infile.forces\n", - "infile.stat True janus_results/tdep-inputs/infile.stat\n", - "infile.meta True janus_results/tdep-inputs/infile.meta\n" - ] - } - ], + "outputs": [], "source": [ "required_files = [\n", " \"infile.ucposcar\",\n", @@ -191,7 +144,7 @@ "\n", "for name in required_files:\n", " path = Path(\"janus_results/tdep-inputs\") / name\n", - " print(name, path.exists(), path)\n" + " print(name, path.exists(), path)" ] }, { @@ -212,214 +165,22 @@ }, { "cell_type": "code", - "execution_count": 8, + "execution_count": null, "id": "aded15b6", "metadata": {}, - "outputs": [ - { - "name": "stdout", - "output_type": "stream", - "text": [ - "/Users/junwen.yin/research/8-tdep/janus-core/docs/source/tutorials/python/janus_results/tdep-inputs\n", - "/Users/junwen.yin/research/8-tdep/janus-core/docs/source/tutorials/python/janus_results/tdep-inputs\n", - "infile.forces infile.positions infile.stat\n", - "infile.meta infile.ssposcar infile.ucposcar\n" - ] - } - ], + "outputs": [], "source": [ "%cd janus_results/tdep-inputs\n", "!pwd\n", - "!ls\n" + "!ls" ] }, { "cell_type": "code", - "execution_count": 9, + "execution_count": null, "id": "7dc12325", "metadata": {}, - "outputs": [ - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\n", - "CondaError: Run 'conda init' before 'conda activate'\n", - "\n", - " READ STRUCTURE AND SETUP CUTOFFS\n", - " ... reading unitcell\n", - " ... min cutoff: 2.81781\n", - " ... max cutoff: 5.62995\n", - " --> rc2 cutoff: 100.00000\n", - " --> rc3 cutoff: -1.00000\n", - " --> rc4 cutoff: -1.00000\n", - " \n", - " DETERMINING SYMMETRY OF INTERACTION TENSORS\n", - " ... constructed distance tables (0.00477s)\n", - " ... built singlets\n", - " ... built pairs\n", - " ... built prototype tuplets (0.00018s)\n", - " ... expanded symmetry operations (0.26086s)\n", - " ... reducing pairs 100.0% |========================================| 0.00022s\n", - " ... mapping pairs 100.0% |========================================| 0.00371s\n", - " N singlet shells: 2\n", - " shell: 1 4\n", - " shell: 2 4\n", - " N pair shells: 6\n", - " shell: 1 4 0.0000000000000000 \n", - " shell: 2 4 0.0000000000000000 \n", - " shell: 3 48 2.8149999999999999 \n", - " shell: 4 48 3.9810111780802626 \n", - " shell: 5 48 3.9810111780802626 \n", - " shell: 6 64 4.8757230233063895 \n", - " ... determined singlet nullspace\n", - " ... determined pair nullspace\n", - " ... determined dielectric tensor nullspace\n", - " ... determined Born charge nullspace\n", - " Interactions:\n", - " firstorder forceconstant: 0 0\n", - " secondorder forceconstant: 6 10\n", - " thirdorder forceconstant: 0 0\n", - " fourthorder forceconstant: 0 0\n", - " dielectric constant: 0 0\n", - " dielectric singlet: 0 0\n", - " dielectric pair: 0 0\n", - " born effective charge singlet: 2 0\n", - " born effective charge pair: 0 0\n", - " born effective charge triplet: 0 0\n", - " \n", - " READING SIMULATION FROM FILE\n", - " ... made space and decided on heuristics\n", - " ... reading simulation 100.0% |========================================| 0.00164s\n", - " ... got displacements\n", - " ... short summary of simulation:\n", - " number of atoms: 64\n", - " number of configurations: 11\n", - " timestep (fs): 0.00000\n", - " average temperature (K): 203.06609\n", - " thermostat set to (K): 300.00000\n", - " average pressure (GPa): 1.48010\n", - " average stresstensor xx xy xz (GPa): 1.4602 -0.0083 -0.0120 \n", - " average stresstensor yx yy yz (GPa): -0.0083 1.5888 -0.0033 \n", - " average stresstensor zx zy zz (GPa): -0.0120 -0.0033 1.3913 \n", - " ... finished reading simulation (0.00251s)\n", - " \n", - " REPORT GRADE OF OVERDETERMINATION\n", - " total number of equations: 2112\n", - " number of FC up 2. order: 10 --> overdetermination ratio: 211.2\n", - " \n", - " SOLVING FOR INTERACTION TENSORS\n", - " ... distributed data\n", - " ... no polar interactions to worry about\n", - " \n", - " GENERATING CONSTRAINTS\n", - " ... 0 secondorder constraints (0.00127s)\n", - " ... created 0 constraints (0.00129s)\n", - " ... creating fc coefficients 100.0% |========================================| 0.00309s\n", - " ... least squares solver\n", - " ... solved second order (0.00080s)\n", - " ... finished solving for forceconstants\n", - " ... diagnostics from three-fold cross-validation:\n", - " R^2 stddev energy (meV/atom)\n", - " input: 7.9755670\n", - " second order: 0.91244 0.7785616\n", - " \n", - " ELASTIC CONSTANTS (short range) (GPa):\n", - " 55.98341 21.55646 21.55646 0.00000 0.00000 0.00000\n", - " 21.55646 55.98341 21.55646 0.00000 0.00000 0.00000\n", - " 21.55646 21.55646 55.98341 0.00000 0.00000 0.00000\n", - " 0.00000 0.00000 0.00000 9.58007 0.00000 0.00000\n", - " 0.00000 0.00000 0.00000 0.00000 9.58007 0.00000\n", - " 0.00000 0.00000 0.00000 0.00000 0.00000 9.58007\n", - " ELASTIC CONSTANTS (long range) (GPa):\n", - " 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000\n", - " 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000\n", - " 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000\n", - " 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000\n", - " 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000\n", - " 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000\n", - " ELASTIC CONSTANTS (total) (GPa):\n", - " 55.98341 21.55646 21.55646 0.00000 0.00000 0.00000\n", - " 21.55646 55.98341 21.55646 0.00000 0.00000 0.00000\n", - " 21.55646 21.55646 55.98341 0.00000 0.00000 0.00000\n", - " 0.00000 0.00000 0.00000 9.58007 0.00000 0.00000\n", - " 0.00000 0.00000 0.00000 0.00000 9.58007 0.00000\n", - " 0.00000 0.00000 0.00000 0.00000 0.00000 9.58007\n", - " \n", - " ENERGIES (meV/atom):\n", - " rms std std(res)\n", - " input: 25.412166 9.354682 -\n", - " second order: 25.462545 9.490685 0.875714\n", - " \n", - " FORCES (eV/A):\n", - " rms rms(res) std(res) R^2(res) normalized std(res)\n", - " input: 0.338863 0.338863 0.195643 - -\n", - " second order: 0.323865 0.099698 0.057561 0.913438 0.294214 <-- anharmonicity measure\n", - " \n", - " BASELINE ENERGY (eV/atom):\n", - " U0: -3.378462\n", - " \n", - " Done in 0.52265s\n", - " \n", - " Calculating phonon dispersions on a q-point path\n", - " ... getting standard q-path\n", - " ... interpolating points for path\n", - " ... getting small group for each q-point\n", - " ... building axis for plots\n", - " ... setting ticks\n", - " ... calculating frequencies 100.0% |========================================| 0.62839s\n", - " Calculated dispersion on path in 0.62841s\n", - " \n", - " Settings: \n", - " mode Gruneisen parameters: F\n", - " number of bands: 24\n", - " number of paths: 5\n", - " number of points on each path: 100\n", - " \n", - " path 1: from GM to X\n", - " starting point: cartesian 0.000000 0.000000 0.000000 fractional 0.000000 0.000000 0.000000 \n", - " ending point: cartesian 0.000000 0.046996 0.000000 fractional 0.000000 0.500000 0.000000 \n", - " path 2: from X to M\n", - " starting point: cartesian 0.000000 0.046996 0.000000 fractional 0.000000 0.500000 0.000000 \n", - " ending point: cartesian-0.046996 0.046996 0.000000 fractional-0.500000 0.500000 0.000000 \n", - " path 3: from M to GM\n", - " starting point: cartesian-0.046996 0.046996 0.000000 fractional-0.500000 0.500000 0.000000 \n", - " ending point: cartesian 0.000000 0.000000 0.000000 fractional 0.000000 0.000000 0.000000 \n", - " path 4: from GM to R\n", - " starting point: cartesian 0.000000 0.000000 0.000000 fractional 0.000000 0.000000 0.000000 \n", - " ending point: cartesian-0.046996 0.046996 -0.046996 fractional-0.500000 0.500000 -0.500000 \n", - " path 5: from R to M\n", - " starting point: cartesian-0.046996 0.046996 -0.046996 fractional-0.500000 0.500000 -0.500000 \n", - " ending point: cartesian 0.000000 0.046996 -0.046996 fractional 0.000000 0.500000 -0.500000 \n", - " \n", - " ... got the phonon bandstructure in 0.629575014s\n", - " \n", - " Determining activity\n", - " ... not Raman active\n", - " ... IR active\n", - " ... transformed IR coefficient\n", - " ... found 3 active q-points\n", - " ... found 0 Raman active modes\n", - " ... found 6 IR active modes\n", - " ... activity written to outfile.mode_activity.csv\n", - " \n", - " Calculating phonon dispersion across the Brillouin zone\n", - " \n", - " Calculating full dispersion relations over 1 MPI ranks\n", - " ... irreducible dispersions 100.0% |========================================| 0.36181s\n", - " ... full dispersions 100.0% |========================================| 0.26082s\n", - " Calculated the full dispersion relations in 0.62340s\n", - " \n", - " Calculating phonon density of states\n", - " ... adaptive gaussian integration, scalingfactor = 1.00000, N energy points: 400\n", - " ... integrating phonon DOS 100.0% |========================================| 0.00549s\n", - " ... raw normalization (should be 1): 0.99984938748671104 \n", - " Finished calculating the phonon density of states (0.00602s)\n", - " \n", - " All done in 4.59903s\n" - ] - } - ], + "outputs": [], "source": [ "!conda activate tdep\n", "!extract_forceconstants -rc2 100\n", From 6ddf932a475eab5d2b99847461f3f1290f2fa74a Mon Sep 17 00:00:00 2001 From: Junwen Yin Date: Thu, 16 Apr 2026 08:43:34 +0100 Subject: [PATCH 03/14] Adjust anharmonic phonons tutorial for docs build --- .../tutorials/python/anharmonic_phonons.ipynb | 50 ++++++------------- 1 file changed, 15 insertions(+), 35 deletions(-) diff --git a/docs/source/tutorials/python/anharmonic_phonons.ipynb b/docs/source/tutorials/python/anharmonic_phonons.ipynb index 5cf5a1df..bbd37e47 100644 --- a/docs/source/tutorials/python/anharmonic_phonons.ipynb +++ b/docs/source/tutorials/python/anharmonic_phonons.ipynb @@ -7,16 +7,20 @@ "source": [ "# Anharmonic Phonons From NVT Molecular Dynamics\n", "\n", - "[![badge](https://colab.research.google.com/assets/colab-badge.svg)](https://colab.research.google.com/github/stfc/janus-core/blob/main/docs/source/tutorials/python/anharmonic_phonons.ipynb)\n", + "[![Open In Colab](https://colab.research.google.com/assets/colab-badge.svg)](https://colab.research.google.com/github/stfc/janus-core/blob/main/docs/source/tutorials/python/anharmonic_phonons.ipynb)\n", "\n", - "This tutorial shows how to generate standard TDEP (https://tdep-developers.github.io/tdep/) input files through `post_process_kwargs` while running an NVT molecular dynamics simulation with `janus-core`, and then use them to compute anharmonic phonon properties with TDEP.\n", + "This tutorial shows how to generate standard [TDEP](https://tdep-developers.github.io/tdep/) input files through `post_process_kwargs` while running an NVT molecular dynamics simulation with `janus-core`, and then use them to compute anharmonic phonon properties with TDEP.\n", "\n", "The workflow is:\n", "\n", "1. Build a unit cell and supercell.\n", "2. Run a small NVT molecular dynamics simulation with `janus-core`.\n", "3. Automatically generate standard TDEP input files.\n", - "4. Use TDEP to extract force constants and compute anharmonic phonon properties.\n", + "4. Run TDEP separately to extract force constants and compute anharmonic phonon properties.\n", + "\n", + "> [!NOTE]\n", + "> The `janus-core` part of this tutorial can be run directly in Python, but the TDEP commands require a local environment where TDEP is installed.\n", + "\n", "\n" ] }, @@ -154,39 +158,15 @@ "source": [ "## Run TDEP\n", "\n", - "We now move into the `tdep-inputs/` directory and run the TDEP commands needed to extract force constants and compute phonon dispersion relations and density of states. We assume you have already install TDEP using conda following https://github.com/tdep-developers/tdep/blob/main/INSTALL.md\n", - "\n", - "In this example we:\n", + "After generating the standard TDEP input files, run the following commands in a local environment where [TDEP](https://tdep-developers.github.io/tdep/) is installed:\n", "\n", - "1. Extract second-order force constants.\n", - "2. Copy `outfile.forceconstant` to `infile.forceconstant`.\n", - "3. Compute phonon dispersion relations and phonon density of states.\n" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "id": "aded15b6", - "metadata": {}, - "outputs": [], - "source": [ - "%cd janus_results/tdep-inputs\n", - "!pwd\n", - "!ls" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "id": "7dc12325", - "metadata": {}, - "outputs": [], - "source": [ - "!conda activate tdep\n", - "!extract_forceconstants -rc2 100\n", - "!cp outfile.forceconstant infile.forceconstant\n", - "!phonon_dispersion_relations --dos -p\n", - "!gnuplot outfile.dispersion_relations.gnuplot_pdf " + "```bash\n", + "cd janus_results/tdep-inputs\n", + "extract_forceconstants -rc2 100\n", + "cp outfile.forceconstant infile.forceconstant\n", + "phonon_dispersion_relations --dos -p\n", + "gnuplot outfile.dispersion_relations.gnuplot_pdf\n", + "\n" ] }, { From 724965f23004f53db8d566d1434c783a329657df Mon Sep 17 00:00:00 2001 From: Junwen Yin Date: Thu, 16 Apr 2026 08:49:17 +0100 Subject: [PATCH 04/14] Trigger GitHub Actions From 42e9fab69e4b45990fccae20288680a2abd46aca Mon Sep 17 00:00:00 2001 From: Junwen Yin Date: Thu, 16 Apr 2026 08:57:29 +0100 Subject: [PATCH 05/14] Document TDEP processing module in API docs --- docs/source/apidoc/janus_core.rst | 10 ++++++++++ 1 file changed, 10 insertions(+) diff --git a/docs/source/apidoc/janus_core.rst b/docs/source/apidoc/janus_core.rst index 506f31fb..afc43375 100644 --- a/docs/source/apidoc/janus_core.rst +++ b/docs/source/apidoc/janus_core.rst @@ -332,6 +332,16 @@ janus\_core.processing.post\_process module :undoc-members: :show-inheritance: +janus\_core.processing.tdep module +---------------------------------- + +.. automodule:: janus_core.processing.tdep + :members: + :special-members: + :private-members: + :undoc-members: + :show-inheritance: + janus\_core.processing.symmetry module -------------------------------------- From 3e49adcb4e9d7be5f30edffc9d181d7e776a7456 Mon Sep 17 00:00:00 2001 From: Junwen Yin Date: Thu, 16 Apr 2026 09:16:59 +0100 Subject: [PATCH 06/14] Add phonon dispersion figure to anharmonic phonons tutorial --- .gitignore | 1 + .../data/outfile.dispersion_relations.png | Bin 0 -> 433898 bytes .../tutorials/python/anharmonic_phonons.ipynb | 7 ++++++- 3 files changed, 7 insertions(+), 1 deletion(-) create mode 100644 docs/source/tutorials/data/outfile.dispersion_relations.png diff --git a/.gitignore b/.gitignore index 8a4137c3..d2d102a8 100644 --- a/.gitignore +++ b/.gitignore @@ -40,3 +40,4 @@ logs/ *.model tests/models/extra !docs/source/tutorials/python/anharmonic_phonons.ipynb +!docs/source/tutorials/data/outfile.dispersion_relations.png diff --git a/docs/source/tutorials/data/outfile.dispersion_relations.png b/docs/source/tutorials/data/outfile.dispersion_relations.png new file mode 100644 index 0000000000000000000000000000000000000000..1ffac7272e2f0237c79f4b3024b0499562c4f953 GIT binary patch literal 433898 zcmeFZXE>Z~*EY-s2_|*6q7#M_d&!4Gd 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z9(zOy4>}(!v1$u%hHBHwIRCh^(@ z<3O~V7w81FzzGU1T;n%w@l`%8E^n{{=K4*F`()`6TALqR3v546L6It>;jr`h;5G#t z^41y|Kf#H-7H3Gz0-!rEnJ zVW@b!&%WBnd$}CX-?IVQR0xz=6q%R*3=s=Y=y^ILe8&iuhB1}46<>;lD|!DKPD~N? zx0ybP0xe;VZnzpOfkd)5DU8Y+@sBx~d5g!Ljm(vhc=;i1>8Iqt5jYc|vHvY7Y)4~E zN_nHG1xneA2i*Fajk)d)K2I-)@{?w_)6gdG1-y$4ai+vH;+4Xqwt`0t-&=$an@3Jw zt@RJ1-*wnQp<;c$iNyIr1(9hKV^tA{i9B?GS?o4a-w}Hy*G=W70xKn>po!5eeN~r< zmt91xl%;W7nps1z7zBpy5!d+J*#Zg8W4&JU3FG%p!1o@4f@tBE zJ==7CfF=wt6ffoa;?JD~I7N`Q78MHiApMJoSIF?2J-Eh_`jkfoC`t3|IqVX)C<4%2 z+(mDV4rUwrcyQ0-w=I0SdV-S8s^`e(@4NSZ|IkIRj%7pz#RsiT$E{L`sEX*E= z?f#e=@(}||3q=HAqkSO+GW-1J_Zu_8I8A;(Yx18RBN#y1t?MlZY-jtAr_CQv>W=Mt z^oZ$iJ=xyLGDZ+q7w43N|F!3c;Z{%`D;{?>Cy;FE-x^iO0qy;N!}Y)6`eBy;v#vjV l{D02)C+z%Rv1@K?$9bx@)7rTO3qQf1ijw-7oZl|r`hR=s#%%xq literal 0 HcmV?d00001 diff --git a/docs/source/tutorials/python/anharmonic_phonons.ipynb b/docs/source/tutorials/python/anharmonic_phonons.ipynb index bbd37e47..56444f22 100644 --- a/docs/source/tutorials/python/anharmonic_phonons.ipynb +++ b/docs/source/tutorials/python/anharmonic_phonons.ipynb @@ -184,7 +184,12 @@ "- `outfile.phonon_dos`\n", "- `outfile.phonon_dos.hdf5`\n", "\n", - "These files can then be used to inspect the anharmonic phonon dispersion and density of states.\n" + "These files can then be used to inspect the anharmonic phonon dispersion and density of states.\n", + "The phonon dispersion generated by TDEP is shown below.\n", + "\n", + "![TDEP phonon dispersion](../data/outfile.dispersion_relations.png)\n", + "\n", + "\n" ] } ], From e7f9e189950b8c70e60064966795389b96f226d9 Mon Sep 17 00:00:00 2001 From: Junwen Yin Date: Thu, 16 Apr 2026 09:28:47 +0100 Subject: [PATCH 07/14] Adjust tutorial figure size --- docs/source/tutorials/python/anharmonic_phonons.ipynb | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/docs/source/tutorials/python/anharmonic_phonons.ipynb b/docs/source/tutorials/python/anharmonic_phonons.ipynb index 56444f22..a8ddfd66 100644 --- a/docs/source/tutorials/python/anharmonic_phonons.ipynb +++ b/docs/source/tutorials/python/anharmonic_phonons.ipynb @@ -187,7 +187,8 @@ "These files can then be used to inspect the anharmonic phonon dispersion and density of states.\n", "The phonon dispersion generated by TDEP is shown below.\n", "\n", - "![TDEP phonon dispersion](../data/outfile.dispersion_relations.png)\n", + "\"TDEP\n", + "\n", "\n", "\n" ] From 301e64c048275033bcdd6abf5426ada0985bd9de Mon Sep 17 00:00:00 2001 From: Junwen Yin Date: Tue, 21 Apr 2026 12:03:10 +0100 Subject: [PATCH 08/14] Address review comments for TDEP input generation --- janus_core/processing/tdep.py | 79 ++++++++++++++++++----------------- 1 file changed, 41 insertions(+), 38 deletions(-) diff --git a/janus_core/processing/tdep.py b/janus_core/processing/tdep.py index b5bf7186..5d1b96f9 100644 --- a/janus_core/processing/tdep.py +++ b/janus_core/processing/tdep.py @@ -69,41 +69,44 @@ def build_tdep_inputs_from_nvt( trajectory = read(traj_file, index=":") n_atoms = len(trajectory[0]) n_steps = len(trajectory) - - with open(meta_path, "w", encoding="utf-8") as file: - file.write(f"{n_atoms} # N atoms\n") - file.write(f"{n_steps} # N timesteps\n") - file.write(f"{timestep} # timestep in fs\n") - file.write(f"{temperature} # temperature in K\n") - unit_cell = read(unit_cell_file) + stats_data = np.atleast_2d(np.loadtxt(stats_file, comments="#")) + if len(supercell_atoms) != n_atoms: raise ValueError( "The number of atoms in supercell must match the number of atoms " "in traj_file." ) + if len(stats_data) != n_steps: + raise ValueError( + "The number of rows in stats_file must match the number of frames " + "in traj_file." + ) + + meta_path.write_text( + f"{n_atoms} # N atoms\n" + f"{n_steps} # N timesteps\n" + f"{timestep} # timestep in fs\n" + f"{temperature} # temperature in K\n", + encoding="utf-8", + ) + write(ucposcar_path, unit_cell, format="vasp") write(ssposcar_path, supercell_atoms, format="vasp") with open(positions_path, "w", encoding="utf-8") as file: - for atoms in trajectory: - for position in atoms.get_scaled_positions(): - file.write( - f"{position[0]:.12f} {position[1]:.12f} {position[2]:.12f}\n" - ) + file.writelines( + f"{position[0]:.12f} {position[1]:.12f} {position[2]:.12f}\n" + for atoms in trajectory + for position in atoms.get_scaled_positions() + ) with open(forces_path, "w", encoding="utf-8") as file: - for atoms in trajectory: - for force in atoms.get_forces(): - file.write(f"{force[0]:25.12f}{force[1]:25.12f}{force[2]:25.12f}\n") - - stats_data = np.atleast_2d(np.loadtxt(stats_file, comments="#")) - - if len(stats_data) != n_steps: - raise ValueError( - "The number of rows in stats_file must match the number of frames " - "in traj_file." + file.writelines( + f"{force[0]:25.12f} {force[1]:25.12f} {force[2]:25.12f}\n" + for atoms in trajectory + for force in atoms.get_forces() ) time_fs = stats_data[:, 2] @@ -120,22 +123,22 @@ def build_tdep_inputs_from_nvt( stress_xy = stats_data[:, 15] with open(stat_path, "w", encoding="utf-8") as file: - for i in range(len(time_fs)): - file.write( - f"{i:d} " - f"{time_fs[i]:.12f} " - f"{e_tot[i]:.12f} " - f"{e_pot[i]:.12f} " - f"{e_kin[i]:.12f} " - f"{temperature_data[i]:.12f} " - f"{pressure[i]:.12f} " - f"{stress_xx[i]:.12f} " - f"{stress_yy[i]:.12f} " - f"{stress_zz[i]:.12f} " - f"{stress_xz[i]:.12f} " - f"{stress_yz[i]:.12f} " - f"{stress_xy[i]:.12f}\n" - ) + file.writelines( + f"{i:d} " + f"{time_fs[i]:.12f} " + f"{e_tot[i]:.12f} " + f"{e_pot[i]:.12f} " + f"{e_kin[i]:.12f} " + f"{temperature_data[i]:.12f} " + f"{pressure[i]:.12f} " + f"{stress_xx[i]:.12f} " + f"{stress_yy[i]:.12f} " + f"{stress_zz[i]:.12f} " + f"{stress_xz[i]:.12f} " + f"{stress_yz[i]:.12f} " + f"{stress_xy[i]:.12f}\n" + for i in range(len(time_fs)) + ) return { "infile.ucposcar": ucposcar_path, From 162f44237d9c9ecc32938c697ee9bdc89a1329e2 Mon Sep 17 00:00:00 2001 From: Alin Marin Elena Date: Fri, 15 May 2026 15:17:02 +0100 Subject: [PATCH 09/14] Apply suggestions from code review Co-authored-by: Jacob Wilkins <46597752+oerc0122@users.noreply.github.com> --- janus_core/processing/tdep.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/janus_core/processing/tdep.py b/janus_core/processing/tdep.py index 5d1b96f9..ae1ea9dc 100644 --- a/janus_core/processing/tdep.py +++ b/janus_core/processing/tdep.py @@ -97,7 +97,7 @@ def build_tdep_inputs_from_nvt( with open(positions_path, "w", encoding="utf-8") as file: file.writelines( - f"{position[0]:.12f} {position[1]:.12f} {position[2]:.12f}\n" + " ".join(map(out_fmt, position) + "\n" for atoms in trajectory for position in atoms.get_scaled_positions() ) From ef1fc3d9cd0a0019cbe2e13967a6c0f69c9bb8c4 Mon Sep 17 00:00:00 2001 From: Junwen Yin Date: Tue, 26 May 2026 09:29:50 +0100 Subject: [PATCH 10/14] Address review feedback: TDEP integration polish + executable tutorial janus_core/processing/tdep.py (oerc0122 round 2): - Fix syntax error in positions writer and define out_fmt = '{:.12f}'.format - Collapse meta_path.write_text into a single triple-quoted f-string - Refactor stat_path block to iterate data tuple through out_fmt docs/source/tutorials/python/anharmonic_phonons.ipynb (ElliottKasoar): - Clear all cell outputs and execution counts - Drop the static dispersion PNG; notebook now runs TDEP via !-shell calls and embeds the gnuplot-generated PDF (converted via pdftoppm) - Add nbsphinx execute=always + timeout metadata so this notebook is the only one executed at docs build time (global default remains 'never') docs/source/examples/full/nvt.yml (ElliottKasoar): - Add tdep_compute / tdep_unit_cell_file / tdep_supercell_file / tdep_output_dir under post_process_kwargs, mirroring rdf_compute .gitignore (ElliottKasoar): - Remove ! exceptions for the tutorial notebook and dispersion PNG .github/workflows/ci.yml (alinelena): - Install TDEP via conda-forge per upstream INSTALL.md and build with build_things.sh; cache the build under ~/tdep - Add poppler-utils for pdftoppm - Bump docs job timeout to 30 min and switch shell to bash -el --- .github/workflows/ci.yml | 44 +++++++++++- .gitignore | 2 - docs/source/examples/full/nvt.yml | 5 ++ .../data/outfile.dispersion_relations.png | Bin 433898 -> 0 bytes .../tutorials/python/anharmonic_phonons.ipynb | 67 +++++++++++------- janus_core/processing/tdep.py | 44 +++++++----- 6 files changed, 113 insertions(+), 49 deletions(-) delete mode 100644 docs/source/tutorials/data/outfile.dispersion_relations.png diff --git a/.github/workflows/ci.yml b/.github/workflows/ci.yml index 1200f976..6d22cc08 100644 --- a/.github/workflows/ci.yml +++ b/.github/workflows/ci.yml @@ -83,11 +83,15 @@ jobs: docs: runs-on: ubuntu-latest - timeout-minutes: 15 + timeout-minutes: 30 + defaults: + run: + shell: bash -el {0} steps: - uses: actions/checkout@v4 - name: Check all sources documented + shell: bash run: | diff -y --suppress-common-lines \ <(git ls-files janus_core/** | sed '/.py$/!d; s/\/__init__.py//; s#/#.#g; s/.py$//' | sort) \ @@ -101,7 +105,43 @@ jobs: - name: Install pandoc uses: pandoc/actions/setup@v1 - - name: Install dependencies + - name: Install poppler-utils + shell: bash + run: sudo apt-get update && sudo apt-get install -y poppler-utils + + - name: Set up Miniconda for TDEP + uses: conda-incubator/setup-miniconda@v3 + with: + miniconda-version: latest + auto-update-conda: true + activate-environment: tdep + python-version: "3.10" + + - name: Install TDEP build deps via conda-forge + run: | + conda install -c conda-forge -y \ + gfortran openmpi-mpifort scalapack fftw hdf5 + + - name: Cache TDEP build + id: cache-tdep + uses: actions/cache@v4 + with: + path: ~/tdep + key: tdep-${{ runner.os }}-conda-v1 + + - name: Clone & build TDEP + if: steps.cache-tdep.outputs.cache-hit != 'true' + run: | + git clone --depth 1 https://github.com/tdep-developers/tdep.git ~/tdep + cd ~/tdep + cp examples/build/important_settings.conda important_settings + sed -i "s|^PREFIX=.*|PREFIX=$CONDA_PREFIX|" important_settings + ./build_things.sh --nthreads_make 2 + + - name: Add TDEP to PATH + run: echo "$HOME/tdep/bin" >> $GITHUB_PATH + + - name: Install Python dependencies run: | uv sync --extra mace uv pip install --reinstall pynvml diff --git a/.gitignore b/.gitignore index d2d102a8..eb0776ab 100644 --- a/.gitignore +++ b/.gitignore @@ -39,5 +39,3 @@ results/ logs/ *.model tests/models/extra -!docs/source/tutorials/python/anharmonic_phonons.ipynb -!docs/source/tutorials/data/outfile.dispersion_relations.png diff --git a/docs/source/examples/full/nvt.yml b/docs/source/examples/full/nvt.yml index 114ef914..8548cc24 100644 --- a/docs/source/examples/full/nvt.yml +++ b/docs/source/examples/full/nvt.yml @@ -21,6 +21,11 @@ rescale_every: 50 post_process_kwargs: rdf_compute: True + tdep_compute: True + tdep_unit_cell_file: "tests/data/NaCl.cif" + tdep_supercell_file: "tests/data/NaCl.cif" + tdep_output_dir: "tdep-inputs" + correlation_kwargs: vaf: 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b/docs/source/tutorials/python/anharmonic_phonons.ipynb @@ -35,9 +35,10 @@ "\n", "from ase.build import bulk\n", "from ase.io import write\n", + "from IPython.display import Image\n", "\n", "from janus_core.calculations.md import NVT\n", - "from janus_core.calculations.single_point import SinglePoint" + "from janus_core.calculations.single_point import SinglePoint\n" ] }, { @@ -156,47 +157,55 @@ "id": "54941085", "metadata": {}, "source": [ - "## Run TDEP\n", + "## Run TDEP And Plot The Phonon Dispersion\n", "\n", - "After generating the standard TDEP input files, run the following commands in a local environment where [TDEP](https://tdep-developers.github.io/tdep/) is installed:\n", + "With the input files in place, we run the [TDEP](https://tdep-developers.github.io/tdep/) executables directly from the notebook. The `-p` flag asks TDEP to emit a gnuplot script that targets a PDF; we then convert that PDF to a PNG with `pdftoppm` so the figure can be embedded inline.\n", "\n", - "```bash\n", - "cd janus_results/tdep-inputs\n", - "extract_forceconstants -rc2 100\n", - "cp outfile.forceconstant infile.forceconstant\n", - "phonon_dispersion_relations --dos -p\n", - "gnuplot outfile.dispersion_relations.gnuplot_pdf\n", "\n" ] }, { - "cell_type": "markdown", - "id": "4246dbef", + "cell_type": "code", + "execution_count": null, + "id": "3d2fbdb8", "metadata": {}, + "outputs": [], "source": [ - "## Inspect The TDEP Outputs\n", - "\n", - "After the TDEP commands finish, you should see output files such as:\n", - "\n", - "- `outfile.forceconstant`\n", - "- `outfile.dispersion_relations`\n", - "- `outfile.dispersion_relations.pdf`\n", - "- `outfile.phonon_dos`\n", - "- `outfile.phonon_dos.hdf5`\n", + "%cd janus_results/tdep-inputs\n", "\n", - "These files can then be used to inspect the anharmonic phonon dispersion and density of states.\n", - "The phonon dispersion generated by TDEP is shown below.\n", - "\n", - "\"TDEP\n", + "!extract_forceconstants -rc2 100\n", + "!cp outfile.forceconstant infile.forceconstant\n", + "!phonon_dispersion_relations --dos -p\n", + "!gnuplot outfile.dispersion_relations.gnuplot\n", + "!pdftoppm -png -r 150 outfile.dispersion_relations.pdf outfile.dispersion_relations\n", "\n", + "%cd -" + ] + }, + { + "cell_type": "markdown", + "id": "4246dbef", + "metadata": {}, + "source": [ + "## Inspect The Phonon Dispersion\n", "\n", - "\n" + "The figure below is the TDEP-generated phonon dispersion rendered by gnuplot.\n" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "cba90ea0", + "metadata": {}, + "outputs": [], + "source": [ + "Image(filename=\"janus_results/tdep-inputs/outfile.dispersion_relations-1.png\")\n" ] } ], "metadata": { "kernelspec": { - "display_name": "janus-core (3.12.12)", + "display_name": "janus-core", "language": "python", "name": "python3" }, @@ -210,7 +219,11 @@ "name": "python", "nbconvert_exporter": "python", "pygments_lexer": "ipython3", - "version": "3.12.12" + "version": "3.12.13" + }, + "nbsphinx": { + "execute": "always", + "timeout": 600 } }, "nbformat": 4, diff --git a/janus_core/processing/tdep.py b/janus_core/processing/tdep.py index ae1ea9dc..096b95b9 100644 --- a/janus_core/processing/tdep.py +++ b/janus_core/processing/tdep.py @@ -65,7 +65,7 @@ def build_tdep_inputs_from_nvt( forces_path = output_dir / "infile.forces" stat_path = output_dir / "infile.stat" meta_path = output_dir / "infile.meta" - + out_fmt = "{:.12f}".format trajectory = read(traj_file, index=":") n_atoms = len(trajectory[0]) n_steps = len(trajectory) @@ -85,10 +85,12 @@ def build_tdep_inputs_from_nvt( ) meta_path.write_text( - f"{n_atoms} # N atoms\n" - f"{n_steps} # N timesteps\n" - f"{timestep} # timestep in fs\n" - f"{temperature} # temperature in K\n", + f"""\ +{n_atoms} # N atoms +{n_steps} # N timesteps +{timestep} # timestep in fs +{temperature} # temperature in K +""", encoding="utf-8", ) @@ -97,7 +99,7 @@ def build_tdep_inputs_from_nvt( with open(positions_path, "w", encoding="utf-8") as file: file.writelines( - " ".join(map(out_fmt, position) + "\n" + " ".join(map(out_fmt, position)) + "\n" for atoms in trajectory for position in atoms.get_scaled_positions() ) @@ -125,18 +127,24 @@ def build_tdep_inputs_from_nvt( with open(stat_path, "w", encoding="utf-8") as file: file.writelines( f"{i:d} " - f"{time_fs[i]:.12f} " - f"{e_tot[i]:.12f} " - f"{e_pot[i]:.12f} " - f"{e_kin[i]:.12f} " - f"{temperature_data[i]:.12f} " - f"{pressure[i]:.12f} " - f"{stress_xx[i]:.12f} " - f"{stress_yy[i]:.12f} " - f"{stress_zz[i]:.12f} " - f"{stress_xz[i]:.12f} " - f"{stress_yz[i]:.12f} " - f"{stress_xy[i]:.12f}\n" + + " ".join( + out_fmt(dat[i]) + for dat in ( + time_fs, + e_tot, + e_pot, + e_kin, + temperature_data, + pressure, + stress_xx, + stress_yy, + stress_zz, + stress_xz, + stress_yz, + stress_xy, + ) + ) + + "\n" for i in range(len(time_fs)) ) From e7e0a9aa95d8249ebc2ed70a9f65074a34cf173f Mon Sep 17 00:00:00 2001 From: Junwen Yin Date: Tue, 26 May 2026 09:48:01 +0100 Subject: [PATCH 11/14] Install gnuplot-nox in docs CI and add diagnostic ls in TDEP cell The previous run produced no PDF because gnuplot was not on the CI runner. Use gnuplot-nox to avoid pulling in X11/Qt. Also print produced TDEP outputs at the end of the !-shell pipeline to aid future debugging. --- .github/workflows/ci.yml | 4 ++-- docs/source/tutorials/python/anharmonic_phonons.ipynb | 4 +++- 2 files changed, 5 insertions(+), 3 deletions(-) diff --git a/.github/workflows/ci.yml b/.github/workflows/ci.yml index 6d22cc08..3c320c8f 100644 --- a/.github/workflows/ci.yml +++ b/.github/workflows/ci.yml @@ -105,9 +105,9 @@ jobs: - name: Install pandoc uses: pandoc/actions/setup@v1 - - name: Install poppler-utils + - name: Install poppler-utils and gnuplot shell: bash - run: sudo apt-get update && sudo apt-get install -y poppler-utils + run: sudo apt-get update && sudo apt-get install -y poppler-utils gnuplot-nox - name: Set up Miniconda for TDEP uses: conda-incubator/setup-miniconda@v3 diff --git a/docs/source/tutorials/python/anharmonic_phonons.ipynb b/docs/source/tutorials/python/anharmonic_phonons.ipynb index dd2896a3..cd10079f 100644 --- a/docs/source/tutorials/python/anharmonic_phonons.ipynb +++ b/docs/source/tutorials/python/anharmonic_phonons.ipynb @@ -179,7 +179,9 @@ "!gnuplot outfile.dispersion_relations.gnuplot\n", "!pdftoppm -png -r 150 outfile.dispersion_relations.pdf outfile.dispersion_relations\n", "\n", - "%cd -" + "!ls -la outfile.dispersion_relations* infile.forceconstant 2>/dev/null\n", + "\n", + "%cd -\n" ] }, { From f1bdc1563d784c6929eba99402f6f390cba4cc52 Mon Sep 17 00:00:00 2001 From: Junwen Yin Date: Tue, 26 May 2026 10:05:13 +0100 Subject: [PATCH 12/14] Switch TDEP cell to %%bash with set -ex for CI diagnostics Previous run still failed at Image cell, meaning a silent failure earlier in the TDEP pipeline. Bash with set -ex aborts on first error and echoes each command, so the next CI run will show exactly which step is failing. --- .../tutorials/python/anharmonic_phonons.ipynb | 19 ++++++++++--------- 1 file changed, 10 insertions(+), 9 deletions(-) diff --git a/docs/source/tutorials/python/anharmonic_phonons.ipynb b/docs/source/tutorials/python/anharmonic_phonons.ipynb index cd10079f..a75752ae 100644 --- a/docs/source/tutorials/python/anharmonic_phonons.ipynb +++ b/docs/source/tutorials/python/anharmonic_phonons.ipynb @@ -171,17 +171,18 @@ "metadata": {}, "outputs": [], "source": [ - "%cd janus_results/tdep-inputs\n", + "%%bash\n", + "set -ex\n", + "cd janus_results/tdep-inputs\n", "\n", - "!extract_forceconstants -rc2 100\n", - "!cp outfile.forceconstant infile.forceconstant\n", - "!phonon_dispersion_relations --dos -p\n", - "!gnuplot outfile.dispersion_relations.gnuplot\n", - "!pdftoppm -png -r 150 outfile.dispersion_relations.pdf outfile.dispersion_relations\n", + "extract_forceconstants -rc2 100\n", + "cp outfile.forceconstant infile.forceconstant\n", + "phonon_dispersion_relations --dos -p\n", + "gnuplot outfile.dispersion_relations.gnuplot\n", + "pdftoppm -png -r 150 outfile.dispersion_relations.pdf outfile.dispersion_relations\n", "\n", - "!ls -la outfile.dispersion_relations* infile.forceconstant 2>/dev/null\n", - "\n", - "%cd -\n" + "ls -la outfile.dispersion_relations* infile.forceconstant\n", + "\n" ] }, { From 252fb76408884cfca930a112e43ce4f59abd642a Mon Sep 17 00:00:00 2001 From: Junwen Yin Date: Tue, 26 May 2026 10:25:08 +0100 Subject: [PATCH 13/14] Fix gnuplot script filename: TDEP --pdf writes .gnuplot_pdf TDEP libolle/lo_phonon_bandstructure_on_path.f90 appends a _pdf suffix when pdfplot is true (the -p / --pdf flag), so the script TDEP actually writes is outfile.dispersion_relations.gnuplot_pdf, not .gnuplot. Also drop -x from set -ex now that the failure is identified; keep -e for fail-fast on future regressions. --- docs/source/tutorials/python/anharmonic_phonons.ipynb | 9 +++------ 1 file changed, 3 insertions(+), 6 deletions(-) diff --git a/docs/source/tutorials/python/anharmonic_phonons.ipynb b/docs/source/tutorials/python/anharmonic_phonons.ipynb index a75752ae..40c1f4b2 100644 --- a/docs/source/tutorials/python/anharmonic_phonons.ipynb +++ b/docs/source/tutorials/python/anharmonic_phonons.ipynb @@ -172,17 +172,14 @@ "outputs": [], "source": [ "%%bash\n", - "set -ex\n", + "set -e\n", "cd janus_results/tdep-inputs\n", "\n", "extract_forceconstants -rc2 100\n", "cp outfile.forceconstant infile.forceconstant\n", "phonon_dispersion_relations --dos -p\n", - "gnuplot outfile.dispersion_relations.gnuplot\n", - "pdftoppm -png -r 150 outfile.dispersion_relations.pdf outfile.dispersion_relations\n", - "\n", - "ls -la outfile.dispersion_relations* infile.forceconstant\n", - "\n" + "gnuplot outfile.dispersion_relations.gnuplot_pdf\n", + "pdftoppm -png -r 150 outfile.dispersion_relations.pdf outfile.dispersion_relations\n" ] }, { From b0e1ebdc74c3d0145a12a849c11ab0b14015c871 Mon Sep 17 00:00:00 2001 From: Junwen Yin Date: Tue, 26 May 2026 11:49:32 +0100 Subject: [PATCH 14/14] Re-trigger CI