From c3f30818cee2e55ed41d31a24b79c88f528d706e Mon Sep 17 00:00:00 2001 From: Patrick Austin Date: Mon, 17 Apr 2023 12:55:54 +0000 Subject: [PATCH] Add batch and uep plot tests #48 --- .gitignore | 1 + pymuonsuite/muairss.py | 6 +- pymuonsuite/schemas.py | 11 +- .../test/test_data/Si2/Si2-muairss-all.yaml | 16 + pymuonsuite/test/test_data/Si2/batch/Si2.yaml | 16 + pymuonsuite/test/test_data/Si2/script-dftb | 3 +- pymuonsuite/test/test_data/Si2/script-uep | 3 +- .../test/test_data/Si2/script-uep-windows.ps1 | 2 +- .../test/test_data/Si8/Si8-invalid-line.yaml | 2 + .../test/test_data/Si8/Si8-invalid-plane.yaml | 2 + pymuonsuite/test/test_data/Si8/Si8.castep | 925 + pymuonsuite/test/test_data/Si8/Si8.cell | 43 + pymuonsuite/test/test_data/Si8/Si8.den_fmt | 46668 ++++++++++++++++ pymuonsuite/test/test_data/Si8/Si8.yaml | 2 + pymuonsuite/test/test_muairss.py | 257 +- pymuonsuite/test/test_quantum_main.py | 19 + pymuonsuite/test/test_symmetry.py | 48 + pymuonsuite/test/test_uep.py | 39 +- requirements-dev.txt | 2 +- 19 files changed, 47926 insertions(+), 139 deletions(-) create mode 100644 pymuonsuite/test/test_data/Si2/Si2-muairss-all.yaml create mode 100644 pymuonsuite/test/test_data/Si2/batch/Si2.yaml create mode 100644 pymuonsuite/test/test_data/Si8/Si8-invalid-line.yaml create mode 100644 pymuonsuite/test/test_data/Si8/Si8-invalid-plane.yaml create mode 100644 pymuonsuite/test/test_data/Si8/Si8.castep create mode 100644 pymuonsuite/test/test_data/Si8/Si8.cell create mode 100644 pymuonsuite/test/test_data/Si8/Si8.den_fmt create mode 100644 pymuonsuite/test/test_data/Si8/Si8.yaml create mode 100644 pymuonsuite/test/test_symmetry.py diff --git a/.gitignore b/.gitignore index 571359cb..d8d7e770 100644 --- a/.gitignore +++ b/.gitignore @@ -43,6 +43,7 @@ htmlcov/ .cache nosetests.xml coverage.xml +coverage *.cover .hypothesis/ .pytest_cache/ diff --git a/pymuonsuite/muairss.py b/pymuonsuite/muairss.py index 362f6c19..93aa18fe 100644 --- a/pymuonsuite/muairss.py +++ b/pymuonsuite/muairss.py @@ -230,14 +230,12 @@ def muairss_batch_io(args, global_params, save=False): for path in structure_files: name = parse_structure_name(path) - parameter_file = os.path.join(structures_path, "{}.yaml".format(name)) - if not os.path.isfile(parameter_file): - parameter_file = None with silence_stdio(): struct = io.read(path) params = dict(global_params) # Copy params["name"] = name - if parameter_file is not None: + parameter_file = os.path.join(structures_path, "{}.yaml".format(name)) + if os.path.isfile(parameter_file): params = load_input_file(parameter_file, MuAirssSchema, merge=params) params["out_folder"] = params["name"] diff --git a/pymuonsuite/schemas.py b/pymuonsuite/schemas.py index a758980d..3b778087 100644 --- a/pymuonsuite/schemas.py +++ b/pymuonsuite/schemas.py @@ -88,7 +88,7 @@ def validate_save_min(value): return isinstance(value, bool) -def load_input_file(fname, param_schema, merge=None): +def load_input_file(fname, param_schema: Schema, merge: dict = None): """Load a given input YAML file and validate it with a schema.""" if merge is None: @@ -96,13 +96,14 @@ def load_input_file(fname, param_schema, merge=None): params = yaml.safe_load(params_file) else: try: - param_schema.validate(merge) + existing_params = {k: v for k, v in merge.items() if v is not None} + param_schema.validate(existing_params) except SchemaError as e: - message = "Invalid merge params passed to" " load_input_file\n{0}".format(e) - raise RuntimeError(message) + message = "Invalid merge params passed to load_input_file" + raise RuntimeError(message) from e with open(fname, "r") as params_file: new_params = yaml.safe_load(params_file) - params = dict(merge) + params = dict(existing_params) params.update(new_params) if params is None: diff --git a/pymuonsuite/test/test_data/Si2/Si2-muairss-all.yaml b/pymuonsuite/test/test_data/Si2/Si2-muairss-all.yaml new file mode 100644 index 00000000..04e38337 --- /dev/null +++ b/pymuonsuite/test/test_data/Si2/Si2-muairss-all.yaml @@ -0,0 +1,16 @@ +poisson_r: 1.0 +name: Si2 +charged: true +geom_steps: 300 +vdw_scale: 0.25 +calculator: all +uep_gw_factor: 4.0 +uep_chden: Si2.den_fmt +geom_force_tol: 0.05 +clustering_method: kmeans +clustering_kmeans_k: 2 +dftb_set: pbc-0-3 +out_folder: muon-airss-out-all +castep_param: Si2.param +script_file: submit.sh +uep_save_structs: False diff --git a/pymuonsuite/test/test_data/Si2/batch/Si2.yaml b/pymuonsuite/test/test_data/Si2/batch/Si2.yaml new file mode 100644 index 00000000..bf6f821a --- /dev/null +++ b/pymuonsuite/test/test_data/Si2/batch/Si2.yaml @@ -0,0 +1,16 @@ +poisson_r: 1.0 +name: Si2 +charged: true +geom_steps: 300 +vdw_scale: 0.25 +calculator: all +uep_gw_factor: 4.0 +uep_chden: Si2.den_fmt +geom_force_tol: 0.05 +clustering_method: kmeans +clustering_kmeans_k: 2 +dftb_set: pbc-0-3 +out_folder: muon-airss-out-all +castep_param: Si2.param +script_file: submit.sh +uep_save_structs: true diff --git a/pymuonsuite/test/test_data/Si2/script-dftb b/pymuonsuite/test/test_data/Si2/script-dftb index e5f06a57..d4dc842e 100644 --- a/pymuonsuite/test/test_data/Si2/script-dftb +++ b/pymuonsuite/test/test_data/Si2/script-dftb @@ -1,6 +1,5 @@ #!/bin/bash -target="muon-airss-out-dftb/dftb+/" -for folder in "$target"* +for folder in "$1"/* do cd $folder dftb+ diff --git a/pymuonsuite/test/test_data/Si2/script-uep b/pymuonsuite/test/test_data/Si2/script-uep index e0e73b29..5535146d 100755 --- a/pymuonsuite/test/test_data/Si2/script-uep +++ b/pymuonsuite/test/test_data/Si2/script-uep @@ -1,6 +1,5 @@ #!/bin/bash -target=$1 -for folder in "$target"* +for folder in "$1"/* do pm-uep-opt $folder/$(basename $folder).yaml done diff --git a/pymuonsuite/test/test_data/Si2/script-uep-windows.ps1 b/pymuonsuite/test/test_data/Si2/script-uep-windows.ps1 index abec4011..0cc3b6c6 100755 --- a/pymuonsuite/test/test_data/Si2/script-uep-windows.ps1 +++ b/pymuonsuite/test/test_data/Si2/script-uep-windows.ps1 @@ -1,4 +1,4 @@ -$Target="muon-airss-out-uep/uep" +$Target=$args[0] $SubFolders = Get-ChildItem -Path $Target -Directory diff --git a/pymuonsuite/test/test_data/Si8/Si8-invalid-line.yaml b/pymuonsuite/test/test_data/Si8/Si8-invalid-line.yaml new file mode 100644 index 00000000..4572204a --- /dev/null +++ b/pymuonsuite/test/test_data/Si8/Si8-invalid-line.yaml @@ -0,0 +1,2 @@ +chden_seed: Si8 +line_plots: [[0, 1, 5, 0]] \ No newline at end of file diff --git a/pymuonsuite/test/test_data/Si8/Si8-invalid-plane.yaml b/pymuonsuite/test/test_data/Si8/Si8-invalid-plane.yaml new file mode 100644 index 00000000..dbfc01ee --- /dev/null +++ b/pymuonsuite/test/test_data/Si8/Si8-invalid-plane.yaml @@ -0,0 +1,2 @@ +chden_seed: Si8 +plane_plots: [[0, 1, 2, 5, 5, 0]] \ No newline at end of file diff --git a/pymuonsuite/test/test_data/Si8/Si8.castep b/pymuonsuite/test/test_data/Si8/Si8.castep new file mode 100644 index 00000000..0113dd7d --- /dev/null +++ b/pymuonsuite/test/test_data/Si8/Si8.castep @@ -0,0 +1,925 @@ + +-------------------------------------------------+ + | | + | CCC AA SSS TTTTT EEEEE PPPP | + | C A A S T E P P | + | C AAAA SS T EEE PPPP | + | C A A S T E P | + | CCC A A SSS T EEEEE P | + | | + +-------------------------------------------------+ + | | + | Welcome to Academic Release CASTEP version 18.1 | + | Ab Initio Total Energy Program | + | | + | Authors: | + | M. Segall, M. Probert, C. Pickard, P. Hasnip, | + | S. Clark, K. Refson, J. R. Yates, M. Payne | + | | + | Contributors: | + | P. Lindan, P. Haynes, J. White, V. Milman, | + | N. Govind, M. Gibson, P. Tulip, V. Cocula, | + | B. Montanari, D. Quigley, M. Glover, | + | L. Bernasconi, A. Perlov, M. Plummer, | + | E. McNellis, J. Meyer, J. Gale, D. Jochym | + | J. Aarons, B. Walker, R. Gillen, D. Jones | + | T. Green, I. J. Bush, C. J. Armstrong, | + | E. J. Higgins, E. L. Brown, M. S. McFly, | + | J. Wilkins, B-C. Shih, P. J. P. Byrne | + | | + | Copyright (c) 2000 - 2017 | + | | + | Distributed under the terms of an | + | Agreement between the United Kingdom | + | Car-Parrinello (UKCP) Consortium, | + | Daresbury Laboratory and Accelrys, Inc. | + | | + | Please cite | + | | + | "First principles methods using CASTEP" | + | | + | Zeitschrift fuer Kristallographie | + | 220(5-6) pp. 567-570 (2005) | + | | + | S. J. Clark, M. D. Segall, C. J. Pickard, | + | P. J. Hasnip, M. J. Probert, K. Refson, | + | M. C. Payne | + | | + | in all publications arising from | + | your use of CASTEP | + | | + +-------------------------------------------------+ + + + Compiled for linux_x86_64_ifort17 on Wed, 28 Feb 2018 17:00:19 +0000 + from code version baee3ec33e17+ Mon, 11 Dec 2017 11:05:17 +0000 + Compiler: Intel Fortran 17.0.2.174; Optimisation: fast + MATHLIBS: Intel MKL(2017.0.2) (LAPACK version 3.7.0) + FFT Lib : mkl + Fundamental constants values: CODATA 2014 + + Run started: Mon, 06 Sep 2021 11:25:23 +0100 + + Atomic calculation performed for Si: 1s2 2s2 2p6 3s2 3p2 + + Converged in 54 iterations to an ae energy of -7886.857 eV + + ============================================================ + | Pseudopotential Report - Date of generation 6-09-2021 | + ------------------------------------------------------------ + | Element: Si Ionic charge: 4.00 Level of theory: PBE | + | Atomic Solver: Koelling-Harmon | + | | + | Reference Electronic Structure | + | Orbital Occupation Energy | + | 3s 2.000 -0.397 | + | 3p 2.000 -0.150 | + | | + | Pseudopotential Definition | + | Beta l e Rc scheme norm | + | 1 0 -0.397 1.797 qc 0 | + | 2 0 0.250 1.797 qc 0 | + | 3 1 -0.150 1.797 qc 0 | + | 4 1 0.250 1.797 qc 0 | + | 5 2 0.000 1.797 qc 0 | + | 6 2 0.250 1.797 qc 0 | + | loc 3 0.000 1.797 pn 0 | + | | + | Augmentation charge Rinner = 1.255 | + | Partial core correction Rc = 1.255 | + ------------------------------------------------------------ + | "3|1.8|5|6|7|30:31:32" | + ------------------------------------------------------------ + | Author: Chris J. Pickard, Cambridge University | + ============================================================ + + Pseudo atomic calculation performed for Si 3s2 3p2 + + Converged in 23 iterations to a total energy of -165.0674 eV + + Calculation not parallelised. + + ************************************ Title ************************************ + + + ***************************** General Parameters ****************************** + + output verbosity : normal (1) + write checkpoint data to : Si.check + type of calculation : geometry optimization + stress calculation : off + density difference calculation : off + electron localisation func (ELF) calculation : off + Hirshfeld analysis : off + unlimited duration calculation + timing information : on + memory usage estimate : on + write extra output files : on + write final potential to formatted file : off + write final density to formatted file : on + write structure in CELL formatted file : on + write BibTeX reference list : on + write OTFG pseudopotential files : on + write electrostatic potential file : on + write bands file : on + checkpoint writing : both castep_bin and check files + + output length unit : A + output mass unit : amu + output time unit : ps + output charge unit : e + output spin unit : hbar/2 + output energy unit : eV + output force unit : eV/A + output velocity unit : A/ps + output pressure unit : GPa + output inv_length unit : 1/A + output frequency unit : cm-1 + output force constant unit : eV/A**2 + output volume unit : A**3 + output IR intensity unit : (D/A)**2/amu + output dipole unit : D + output efield unit : eV/A/e + output entropy unit : J/mol/K + + wavefunctions paging : none + random number generator seed : randomised (112523545) + data distribution : optimal for this architecture + optimization strategy : maximize speed(+++) + + *********************** Exchange-Correlation Parameters *********************** + + using functional : Perdew Burke Ernzerhof + relativistic treatment : Koelling-Harmon + DFT+D: Semi-empirical dispersion correction : off + + ************************* Pseudopotential Parameters ************************** + + pseudopotential representation : reciprocal space + representation : reciprocal space + spin-orbit coupling : off + + **************************** Basis Set Parameters ***************************** + + plane wave basis set cut-off : 450.0000 eV + size of standard grid : 1.7500 + size of fine gmax : 19.0188 1/A + finite basis set correction : automatic + number of sample energies : 3 + sample spacing : 5.0000 eV + + **************************** Electronic Parameters **************************** + + number of electrons : 32.00 + net charge of system : 0.000 + treating system as non-spin-polarized + number of bands : 20 + + ********************* Electronic Minimization Parameters ********************** + + Method: Treating system as metallic with density mixing treatment of electrons, + and number of SD steps : 1 + and number of CG steps : 4 + + total energy / atom convergence tol. : 0.1000E-08 eV + eigen-energy convergence tolerance : 0.5000E-09 eV + max force / atom convergence tol. : ignored + convergence tolerance window : 3 cycles + max. number of SCF cycles : 100 + number of fixed-spin iterations : 10 + smearing scheme : Gaussian + smearing width : 0.2000 eV + Fermi energy convergence tolerance : 0.2721E-13 eV + periodic dipole correction : NONE + + ************************** Density Mixing Parameters ************************** + + density-mixing scheme : Broyden + max. length of mixing history : 20 + charge density mixing amplitude : 0.8000 + cut-off energy for mixing : 450.0 eV + + *********************** Population Analysis Parameters ************************ + + Population analysis with cutoff : 3.000 A + Population analysis output : summary and pdos components + + ********************** Geometry Optimization Parameters *********************** + + optimization method : LBFGS + max. no. of LBFGS updates : unbounded + variable cell method : fixed basis quality + max. number of steps : 100 + estimated bulk modulus : 500.0 GPa + estimated : 1668. cm-1 + geom line minimiser : on + with line minimiser tolerance : 0.4000 + total energy convergence tolerance : 0.2000E-04 eV/atom + max ionic |force| tolerance : 0.5000E-01 eV/A + max ionic |displacement| tolerance : 0.1000E-02 A + max |stress component| tolerance : 0.1000 GPa + convergence tolerance window : 2 steps + backup results every : 3600 seconds + write geom trajectory file : on + + ******************************************************************************* + + + ------------------------------- + Unit Cell + ------------------------------- + Real Lattice(A) Reciprocal Lattice(1/A) + 5.3810000 0.0000000 0.0000000 1.167661272 0.000000000 0.000000000 + 0.0000000 5.3810000 0.0000000 0.000000000 1.167661272 0.000000000 + 0.0000000 0.0000000 5.3810000 0.000000000 0.000000000 1.167661272 + + Lattice parameters(A) Cell Angles + a = 5.381000 alpha = 90.000000 + b = 5.381000 beta = 90.000000 + c = 5.381000 gamma = 90.000000 + + Current cell volume = 155.807721 A**3 + density = 1.442059 AMU/A**3 + = 2.394596 g/cm^3 + + ------------------------------- + Cell Contents + ------------------------------- + Total number of ions in cell = 8 + Total number of species in cell = 1 + Max number of any one species = 8 + + xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx + x Element Atom Fractional coordinates of atoms x + x Number u v w x + x----------------------------------------------------------x + x Si 1 0.000000 0.000000 0.000000 x + x Si 2 0.750000 0.750000 0.250000 x + x Si 3 0.500000 0.000000 0.500000 x + x Si 4 0.750000 0.250000 0.750000 x + x Si 5 0.000000 0.500000 0.500000 x + x Si 6 0.250000 0.250000 0.250000 x + x Si 7 0.250000 0.750000 0.750000 x + x Si 8 0.500000 0.500000 0.000000 x + xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx + + + No user defined ionic velocities + + ------------------------------- + Details of Species + ------------------------------- + + Mass of species in AMU + Si 28.0855000 + + Electric Quadrupole Moment (Barn) + Si 1.0000000 No Isotope Defined + + Files used for pseudopotentials: + Si 3|1.8|5|6|7|30:31:32 + + ------------------------------- + k-Points For BZ Sampling + ------------------------------- + MP grid size for SCF calculation is 2 2 2 + with an offset of 0.000 0.000 0.000 + Number of kpoints used = 1 + + ------------------------------- + Symmetry and Constraints + ------------------------------- + + Cell is a supercell containing 4 primitive cells + Maximum deviation from symmetry = 0.00000 ANG + + Number of symmetry operations = 192 + Number of ionic constraints = 3 + Point group of crystal = 32: Oh, m-3m, 4/m -3 2/m + Space group of crystal = 227: Fd-3m, F 4d 2 3 -1d + + Set iprint > 1 for details on symmetry rotations/translations + + Centre of mass is constrained + Set iprint > 1 for details of linear ionic constraints + + Number of cell constraints= 5 + Cell constraints are: 1 1 1 0 0 0 + + External pressure/stress (GPa) + 0.00000 0.00000 0.00000 + 0.00000 0.00000 + 0.00000 + ++---------------- MEMORY AND SCRATCH DISK ESTIMATES PER PROCESS --------------+ +| Memory Disk | +| Baseline code, static data and system overhead 147.0 MB 0.0 MB | +| BLAS internal memory storage 0.0 MB 0.0 MB | +| Model and support data 96.5 MB 0.0 MB | +| Electronic energy minimisation requirements 18.1 MB 0.0 MB | +| Force calculation requirements 6.8 MB 0.0 MB | +| ----------------------------- | +| Approx. total storage required per process 261.6 MB 0.0 MB | +| | +| Requirements will fluctuate during execution and may exceed these estimates | ++-----------------------------------------------------------------------------+ +Calculating finite basis set correction with 3 cut-off energies. +Finite basis spacing too small - increasing from 5.000 eV to 5.500 eV. +Calculating total energy with cut-off of 439.000 eV. +------------------------------------------------------------------------ <-- SCF +SCF loop Energy Fermi Energy gain Timer <-- SCF + energy per atom (sec) <-- SCF +------------------------------------------------------------------------ <-- SCF +Initial -5.64101230E+001 0.00000000E+000 4.47 <-- SCF + 1 -1.26087137E+003 7.30782707E+000 1.50557656E+002 4.68 <-- SCF + 2 -1.35938629E+003 4.66581032E+000 1.23143640E+001 4.82 <-- SCF + 3 -1.36377374E+003 4.76579695E+000 5.48431567E-001 4.92 <-- SCF + 4 -1.36313460E+003 4.91722518E+000 -7.98919709E-002 5.16 <-- SCF + 5 -1.36310173E+003 5.01437495E+000 -4.10929548E-003 5.39 <-- SCF + 6 -1.36310836E+003 5.02981306E+000 8.29406823E-004 5.63 <-- SCF + 7 -1.36310970E+003 5.04087673E+000 1.67179288E-004 5.85 <-- SCF + 8 -1.36310971E+003 5.04130088E+000 1.52437545E-006 6.10 <-- SCF + 9 -1.36310971E+003 5.04144672E+000 1.03787821E-007 6.32 <-- SCF + 10 -1.36310971E+003 5.04145497E+000 1.54362213E-009 6.50 <-- SCF + 11 -1.36310971E+003 5.04146302E+000 -1.02958090E-011 6.68 <-- SCF + 12 -1.36310971E+003 5.04145707E+000 1.25894059E-010 6.85 <-- SCF +------------------------------------------------------------------------ <-- SCF + +Final energy, E = -1363.109714972 eV +Final free energy (E-TS) = -1363.109714972 eV +(energies not corrected for finite basis set) + +NB est. 0K energy (E-0.5TS) = -1363.109714972 eV + +Calculating total energy with cut-off of 444.500 eV. +------------------------------------------------------------------------ <-- SCF +SCF loop Energy Fermi Energy gain Timer <-- SCF + energy per atom (sec) <-- SCF +------------------------------------------------------------------------ <-- SCF +Initial -1.36310971E+003 0.00000000E+000 7.11 <-- SCF + 1 -1.36310978E+003 5.04145634E+000 7.60888708E-006 7.23 <-- SCF + 2 -1.36310978E+003 5.04145634E+000 2.13360099E-009 7.44 <-- SCF + 3 -1.36310978E+003 5.04145364E+000 1.09765892E-008 7.61 <-- SCF + 4 -1.36310978E+003 5.04145382E+000 4.52193867E-010 7.78 <-- SCF + 5 -1.36310978E+003 5.04145384E+000 1.62412762E-011 7.96 <-- SCF +------------------------------------------------------------------------ <-- SCF + +Final energy, E = -1363.109775952 eV +Final free energy (E-TS) = -1363.109775952 eV +(energies not corrected for finite basis set) + +NB est. 0K energy (E-0.5TS) = -1363.109775952 eV + +Calculating total energy with cut-off of 450.000 eV. +------------------------------------------------------------------------ <-- SCF +SCF loop Energy Fermi Energy gain Timer <-- SCF + energy per atom (sec) <-- SCF +------------------------------------------------------------------------ <-- SCF +Initial -1.36310978E+003 0.00000000E+000 8.21 <-- SCF + 1 -1.36310985E+003 5.04145272E+000 9.67300632E-006 8.34 <-- SCF + 2 -1.36310985E+003 5.04145272E+000 2.84176414E-009 8.54 <-- SCF + 3 -1.36310985E+003 5.04144793E+000 1.36981147E-008 8.72 <-- SCF + 4 -1.36310985E+003 5.04144740E+000 5.93072437E-010 8.90 <-- SCF + 5 -1.36310985E+003 5.04144750E+000 1.82472672E-011 9.07 <-- SCF +------------------------------------------------------------------------ <-- SCF + +Final energy, E = -1363.109853474 eV +Final free energy (E-TS) = -1363.109853474 eV +(energies not corrected for finite basis set) + +NB est. 0K energy (E-0.5TS) = -1363.109853474 eV + + For future reference: finite basis dEtot/dlog(Ecut) = -0.004949eV + Total energy corrected for finite basis set = -1363.109854 eV + ++---------------- MEMORY AND SCRATCH DISK ESTIMATES PER PROCESS --------------+ +| Memory Disk | +| Model and support data 107.3 MB 0.0 MB | +| Electronic energy minimisation requirements 18.1 MB 0.0 MB | +| Geometry minimisation requirements 20.1 MB 0.0 MB | +| ----------------------------- | +| Approx. total storage required per process 145.5 MB 0.0 MB | +| | +| Requirements will fluctuate during execution and may exceed these estimates | ++-----------------------------------------------------------------------------+ + + + *********** Symmetrised Stress Tensor *********** + * * + * Cartesian components (GPa) * + * --------------------------------------------- * + * x y z * + * * + * x -5.177024 0.000000 -0.000000 * + * y 0.000000 -5.177024 0.000000 * + * z -0.000000 0.000000 -5.177024 * + * * + * Pressure: 5.1770 * + * * + ************************************************* + LBFGS: finished iteration 0 with enthalpy= -1.36310985E+003 eV + + +-----------+-----------------+-----------------+------------+-----+ <-- LBFGS + | Parameter | value | tolerance | units | OK? | <-- LBFGS + +-----------+-----------------+-----------------+------------+-----+ <-- LBFGS + | dE/ion | 0.000000E+000 | 2.000000E-005 | eV | No | <-- LBFGS + | Smax | 5.177024E+000 | 1.000000E-001 | GPa | No | <-- LBFGS + +-----------+-----------------+-----------------+------------+-----+ <-- LBFGS + + +================================================================================ + Starting LBFGS iteration 1 ... +================================================================================ + + +------------+-------------+-------------+-----------------+ <-- min LBFGS + | Step | lambda | F.delta' | enthalpy | <-- min LBFGS + +------------+-------------+-------------+-----------------+ <-- min LBFGS + | previous | 0.000000 | 0.320456 | -1363.109854 | <-- min LBFGS + +------------+-------------+-------------+-----------------+ <-- min LBFGS + + +-------------------------------------------------------------------------------- + LBFGS: starting iteration 1 with trial guess (lambda= 1.000000) +-------------------------------------------------------------------------------- + ++---------------- MEMORY AND SCRATCH DISK ESTIMATES PER PROCESS --------------+ +| Memory Disk | +| Model and support data 107.4 MB 0.0 MB | +| Electronic energy minimisation requirements 18.3 MB 0.0 MB | +| Geometry minimisation requirements 20.2 MB 0.0 MB | +| ----------------------------- | +| Approx. total storage required per process 145.9 MB 0.0 MB | +| | +| Requirements will fluctuate during execution and may exceed these estimates | ++-----------------------------------------------------------------------------+ + + + ------------------------------- + Unit Cell + ------------------------------- + Real Lattice(A) Reciprocal Lattice(1/A) + 5.3995717 0.0000000 0.0000000 1.163645127 -0.000000000 -0.000000000 + 0.0000000 5.3995717 -0.0000000 -0.000000000 1.163645127 0.000000000 + 0.0000000 -0.0000000 5.3995717 -0.000000000 0.000000000 1.163645127 + + Lattice parameters(A) Cell Angles + a = 5.399572 alpha = 90.000000 + b = 5.399572 beta = 90.000000 + c = 5.399572 gamma = 90.000000 + + Current cell volume = 157.426536 A**3 + +------------------------------------------------------------------------ <-- SCF +SCF loop Energy Fermi Energy gain Timer <-- SCF + energy per atom (sec) <-- SCF +------------------------------------------------------------------------ <-- SCF +Initial -1.36314744E+003 0.00000000E+000 12.34 <-- SCF + 1 -1.36315844E+003 4.95156616E+000 1.37486053E-003 12.47 <-- SCF + 2 -1.36315851E+003 4.95155282E+000 9.35306807E-006 12.73 <-- SCF + 3 -1.36315662E+003 4.95776926E+000 -2.35941488E-004 12.95 <-- SCF + 4 -1.36315648E+003 4.96110080E+000 -1.85388820E-005 13.16 <-- SCF + 5 -1.36315648E+003 4.96155240E+000 8.59711342E-007 13.41 <-- SCF + 6 -1.36315648E+003 4.96186437E+000 1.60128011E-007 13.62 <-- SCF + 7 -1.36315648E+003 4.96188331E+000 2.46968907E-009 13.81 <-- SCF + 8 -1.36315648E+003 4.96190061E+000 5.22137696E-010 13.99 <-- SCF + 9 -1.36315648E+003 4.96190086E+000 3.14916413E-011 14.16 <-- SCF +------------------------------------------------------------------------ <-- SCF + +Final energy, E = -1363.156484284 eV +Final free energy (E-TS) = -1363.156484284 eV +(energies not corrected for finite basis set) + +NB est. 0K energy (E-0.5TS) = -1363.156484284 eV + + + *********** Symmetrised Stress Tensor *********** + * * + * Cartesian components (GPa) * + * --------------------------------------------- * + * x y z * + * * + * x -4.061235 0.000000 0.000000 * + * y 0.000000 -4.061235 0.000000 * + * z 0.000000 0.000000 -4.061235 * + * * + * Pressure: 4.0612 * + * * + ************************************************* + + +------------+-------------+-------------+-----------------+ <-- min LBFGS + | Step | lambda | F.delta' | enthalpy | <-- min LBFGS + +------------+-------------+-------------+-----------------+ <-- min LBFGS + | previous | 0.000000 | 0.320456 | -1363.109854 | <-- min LBFGS + | trial step | 1.000000 | 0.253127 | -1363.156472 | <-- min LBFGS + +------------+-------------+-------------+-----------------+ <-- min LBFGS + + +-------------------------------------------------------------------------------- + LBFGS: improving iteration 1 with line minimization (lambda= 4.759574) +-------------------------------------------------------------------------------- + ++---------------- MEMORY AND SCRATCH DISK ESTIMATES PER PROCESS --------------+ +| Memory Disk | +| Model and support data 107.8 MB 0.0 MB | +| Electronic energy minimisation requirements 18.8 MB 0.0 MB | +| Geometry minimisation requirements 20.9 MB 0.0 MB | +| ----------------------------- | +| Approx. total storage required per process 147.5 MB 0.0 MB | +| | +| Requirements will fluctuate during execution and may exceed these estimates | ++-----------------------------------------------------------------------------+ + + + ------------------------------- + Unit Cell + ------------------------------- + Real Lattice(A) Reciprocal Lattice(1/A) + 5.4693934 0.0000000 0.0000000 1.148790150 -0.000000000 -0.000000000 + 0.0000000 5.4693934 -0.0000000 -0.000000000 1.148790150 0.000000000 + 0.0000000 -0.0000000 5.4693934 -0.000000000 0.000000000 1.148790150 + + Lattice parameters(A) Cell Angles + a = 5.469393 alpha = 90.000000 + b = 5.469393 beta = 90.000000 + c = 5.469393 gamma = 90.000000 + + Current cell volume = 163.612882 A**3 + +------------------------------------------------------------------------ <-- SCF +SCF loop Energy Fermi Energy gain Timer <-- SCF + energy per atom (sec) <-- SCF +------------------------------------------------------------------------ <-- SCF +Initial -1.36311283E+003 0.00000000E+000 17.37 <-- SCF + 1 -1.36326554E+003 4.62795268E+000 1.90884917E-002 17.50 <-- SCF + 2 -1.36326661E+003 4.62774625E+000 1.34437820E-004 17.77 <-- SCF + 3 -1.36324018E+003 4.65185039E+000 -3.30422824E-003 17.99 <-- SCF + 4 -1.36323803E+003 4.66500872E+000 -2.69161578E-004 18.22 <-- SCF + 5 -1.36323813E+003 4.66680663E+000 1.33542573E-005 18.47 <-- SCF + 6 -1.36323815E+003 4.66809170E+000 2.60192786E-006 18.69 <-- SCF + 7 -1.36323815E+003 4.66816703E+000 4.10755652E-008 18.92 <-- SCF + 8 -1.36323815E+003 4.66823094E+000 7.59506849E-009 19.12 <-- SCF + 9 -1.36323815E+003 4.66823522E+000 9.19855616E-011 19.30 <-- SCF + 10 -1.36323815E+003 4.66823439E+000 2.25492719E-011 19.47 <-- SCF + 11 -1.36323815E+003 4.66823444E+000 5.36542162E-012 19.65 <-- SCF +------------------------------------------------------------------------ <-- SCF + +Final energy, E = -1363.238153587 eV +Final free energy (E-TS) = -1363.238153587 eV +(energies not corrected for finite basis set) + +NB est. 0K energy (E-0.5TS) = -1363.238153587 eV + + + *********** Symmetrised Stress Tensor *********** + * * + * Cartesian components (GPa) * + * --------------------------------------------- * + * x y z * + * * + * x -0.296550 0.000000 0.000000 * + * y 0.000000 -0.296550 0.000000 * + * z 0.000000 0.000000 -0.296550 * + * * + * Pressure: 0.2966 * + * * + ************************************************* + + +------------+-------------+-------------+-----------------+ <-- min LBFGS + | Step | lambda | F.delta' | enthalpy | <-- min LBFGS + +------------+-------------+-------------+-----------------+ <-- min LBFGS + | previous | 0.000000 | 0.320456 | -1363.109854 | <-- min LBFGS + | trial step | 1.000000 | 0.253127 | -1363.156472 | <-- min LBFGS + | line step | 4.759574 | 0.018964 | -1363.238141 | <-- min LBFGS + +------------+-------------+-------------+-----------------+ <-- min LBFGS + + LBFGS: finished iteration 1 with enthalpy= -1.36323814E+003 eV + + +-----------+-----------------+-----------------+------------+-----+ <-- LBFGS + | Parameter | value | tolerance | units | OK? | <-- LBFGS + +-----------+-----------------+-----------------+------------+-----+ <-- LBFGS + | dE/ion | 1.603591E-002 | 2.000000E-005 | eV | No | <-- LBFGS + | Smax | 2.965505E-001 | 1.000000E-001 | GPa | No | <-- LBFGS + +-----------+-----------------+-----------------+------------+-----+ <-- LBFGS + + +================================================================================ + Starting LBFGS iteration 2 ... +================================================================================ + + +------------+-------------+-------------+-----------------+ <-- min LBFGS + | Step | lambda | F.delta' | enthalpy | <-- min LBFGS + +------------+-------------+-------------+-----------------+ <-- min LBFGS + | previous | 0.000000 | 0.018964 | -1363.238141 | <-- min LBFGS + +------------+-------------+-------------+-----------------+ <-- min LBFGS + + +-------------------------------------------------------------------------------- + LBFGS: starting iteration 2 with trial guess (lambda= 1.000000) +-------------------------------------------------------------------------------- + + ------------------------------- + Unit Cell + ------------------------------- + Real Lattice(A) Reciprocal Lattice(1/A) + 5.4749536 0.0000000 0.0000000 1.147623490 -0.000000000 -0.000000000 + 0.0000000 5.4749536 -0.0000000 -0.000000000 1.147623490 0.000000000 + 0.0000000 -0.0000000 5.4749536 -0.000000000 0.000000000 1.147623490 + + Lattice parameters(A) Cell Angles + a = 5.474954 alpha = 90.000000 + b = 5.474954 beta = 90.000000 + c = 5.474954 gamma = 90.000000 + + Current cell volume = 164.112370 A**3 + +------------------------------------------------------------------------ <-- SCF +SCF loop Energy Fermi Energy gain Timer <-- SCF + energy per atom (sec) <-- SCF +------------------------------------------------------------------------ <-- SCF +Initial -1.36323784E+003 0.00000000E+000 22.87 <-- SCF + 1 -1.36323882E+003 4.64196095E+000 1.21622452E-004 23.00 <-- SCF + 2 -1.36323882E+003 4.64195965E+000 8.22711951E-007 23.26 <-- SCF + 3 -1.36323866E+003 4.64389061E+000 -2.08140999E-005 23.47 <-- SCF + 4 -1.36323864E+003 4.64494525E+000 -1.70615912E-006 23.70 <-- SCF + 5 -1.36323864E+003 4.64508950E+000 8.51569025E-008 23.94 <-- SCF + 6 -1.36323864E+003 4.64519280E+000 1.66869446E-008 24.16 <-- SCF + 7 -1.36323864E+003 4.64519906E+000 2.66893473E-010 24.34 <-- SCF + 8 -1.36323864E+003 4.64520368E+000 6.32249682E-011 24.52 <-- SCF +------------------------------------------------------------------------ <-- SCF + +Final energy, E = -1363.238642637 eV +Final free energy (E-TS) = -1363.238642637 eV +(energies not corrected for finite basis set) + +NB est. 0K energy (E-0.5TS) = -1363.238642637 eV + + + *********** Symmetrised Stress Tensor *********** + * * + * Cartesian components (GPa) * + * --------------------------------------------- * + * x y z * + * * + * x -0.024309 -0.000000 -0.000000 * + * y -0.000000 -0.024309 -0.000000 * + * z -0.000000 -0.000000 -0.024309 * + * * + * Pressure: 0.0243 * + * * + ************************************************* + + +------------+-------------+-------------+-----------------+ <-- min LBFGS + | Step | lambda | F.delta' | enthalpy | <-- min LBFGS + +------------+-------------+-------------+-----------------+ <-- min LBFGS + | previous | 0.000000 | 0.018964 | -1363.238141 | <-- min LBFGS + | trial step | 1.000000 | 0.001558 | -1363.238640 | <-- min LBFGS + +------------+-------------+-------------+-----------------+ <-- min LBFGS + + LBFGS: finished iteration 2 with enthalpy= -1.36323864E+003 eV + + +-----------+-----------------+-----------------+------------+-----+ <-- LBFGS + | Parameter | value | tolerance | units | OK? | <-- LBFGS + +-----------+-----------------+-----------------+------------+-----+ <-- LBFGS + | dE/ion | 6.238857E-005 | 2.000000E-005 | eV | No | <-- LBFGS + | Smax | 2.430886E-002 | 1.000000E-001 | GPa | Yes | <-- LBFGS + +-----------+-----------------+-----------------+------------+-----+ <-- LBFGS + + +================================================================================ + Starting LBFGS iteration 3 ... +================================================================================ + + +------------+-------------+-------------+-----------------+ <-- min LBFGS + | Step | lambda | F.delta' | enthalpy | <-- min LBFGS + +------------+-------------+-------------+-----------------+ <-- min LBFGS + | previous | 0.000000 | 0.001558 | -1363.238640 | <-- min LBFGS + +------------+-------------+-------------+-----------------+ <-- min LBFGS + + +-------------------------------------------------------------------------------- + LBFGS: starting iteration 3 with trial guess (lambda= 1.000000) +-------------------------------------------------------------------------------- + ++---------------- MEMORY AND SCRATCH DISK ESTIMATES PER PROCESS --------------+ +| Memory Disk | +| Model and support data 107.8 MB 0.0 MB | +| Electronic energy minimisation requirements 18.9 MB 0.0 MB | +| Geometry minimisation requirements 20.9 MB 0.0 MB | +| ----------------------------- | +| Approx. total storage required per process 147.6 MB 0.0 MB | +| | +| Requirements will fluctuate during execution and may exceed these estimates | ++-----------------------------------------------------------------------------+ + + + ------------------------------- + Unit Cell + ------------------------------- + Real Lattice(A) Reciprocal Lattice(1/A) + 5.4754511 0.0000000 0.0000000 1.147519202 -0.000000000 -0.000000000 + 0.0000000 5.4754511 -0.0000000 -0.000000000 1.147519202 0.000000000 + 0.0000000 -0.0000000 5.4754511 -0.000000000 0.000000000 1.147519202 + + Lattice parameters(A) Cell Angles + a = 5.475451 alpha = 90.000000 + b = 5.475451 beta = 90.000000 + c = 5.475451 gamma = 90.000000 + + Current cell volume = 164.157119 A**3 + +------------------------------------------------------------------------ <-- SCF +SCF loop Energy Fermi Energy gain Timer <-- SCF + energy per atom (sec) <-- SCF +------------------------------------------------------------------------ <-- SCF +Initial -1.36323864E+003 0.00000000E+000 27.72 <-- SCF + 1 -1.36323865E+003 4.64285521E+000 1.46970545E-006 27.86 <-- SCF + 2 -1.36323865E+003 4.64285520E+000 7.45718682E-009 28.12 <-- SCF + 3 -1.36323865E+003 4.64302739E+000 -1.65330754E-007 28.34 <-- SCF + 4 -1.36323865E+003 4.64312213E+000 -1.37143802E-008 28.56 <-- SCF + 5 -1.36323865E+003 4.64313484E+000 6.68260845E-010 28.73 <-- SCF + 6 -1.36323865E+003 4.64314455E+000 1.38969254E-010 28.91 <-- SCF +------------------------------------------------------------------------ <-- SCF + +Final energy, E = -1363.238649135 eV +Final free energy (E-TS) = -1363.238649135 eV +(energies not corrected for finite basis set) + +NB est. 0K energy (E-0.5TS) = -1363.238649135 eV + + + *********** Symmetrised Stress Tensor *********** + * * + * Cartesian components (GPa) * + * --------------------------------------------- * + * x y z * + * * + * x -0.000125 0.000000 0.000000 * + * y 0.000000 -0.000125 0.000000 * + * z 0.000000 0.000000 -0.000125 * + * * + * Pressure: 0.0001 * + * * + ************************************************* + + +------------+-------------+-------------+-----------------+ <-- min LBFGS + | Step | lambda | F.delta' | enthalpy | <-- min LBFGS + +------------+-------------+-------------+-----------------+ <-- min LBFGS + | previous | 0.000000 | 0.001558 | -1363.238640 | <-- min LBFGS + | trial step | 1.000000 | 8.002E-006 | -1363.238636 | <-- min LBFGS + +------------+-------------+-------------+-----------------+ <-- min LBFGS + + LBFGS: finished iteration 3 with enthalpy= -1.36323864E+003 eV + + +-----------+-----------------+-----------------+------------+-----+ <-- LBFGS + | Parameter | value | tolerance | units | OK? | <-- LBFGS + +-----------+-----------------+-----------------+------------+-----+ <-- LBFGS + | dE/ion | 4.633441E-007 | 2.000000E-005 | eV | Yes | <-- LBFGS + | Smax | 1.248549E-004 | 1.000000E-001 | GPa | Yes | <-- LBFGS + +-----------+-----------------+-----------------+------------+-----+ <-- LBFGS + + LBFGS: Geometry optimization completed successfully. + +================================================================================ + LBFGS: Final Configuration: +================================================================================ + + ------------------------------- + Unit Cell + ------------------------------- + Real Lattice(A) Reciprocal Lattice(1/A) + 5.4754511 0.0000000 0.0000000 1.147519202 -0.000000000 -0.000000000 + 0.0000000 5.4754511 -0.0000000 -0.000000000 1.147519202 0.000000000 + 0.0000000 -0.0000000 5.4754511 -0.000000000 0.000000000 1.147519202 + + Lattice parameters(A) Cell Angles + a = 5.475451 alpha = 90.000000 + b = 5.475451 beta = 90.000000 + c = 5.475451 gamma = 90.000000 + + Current cell volume = 164.157119 A**3 + + LBFGS: Final Enthalpy = -1.36323864E+003 eV + LBFGS: Final bulk modulus = 89.15153 GPa + + ******************************** Symmetrised Forces ******************************** + * * + * Cartesian components (eV/A) * + * -------------------------------------------------------------------------------- * + * x y z * + * * + * Si 1 0.00000 0.00000 0.00000 * + * Si 2 0.00000 0.00000 0.00000 * + * Si 3 0.00000 0.00000 0.00000 * + * Si 4 0.00000 0.00000 0.00000 * + * Si 5 0.00000 0.00000 0.00000 * + * Si 6 0.00000 0.00000 0.00000 * + * Si 7 0.00000 0.00000 0.00000 * + * Si 8 0.00000 0.00000 0.00000 * + * * + ************************************************************************************ + + *********** Symmetrised Stress Tensor *********** + * * + * Cartesian components (GPa) * + * --------------------------------------------- * + * x y z * + * * + * x -0.000125 0.000000 0.000000 * + * y 0.000000 -0.000125 0.000000 * + * z 0.000000 0.000000 -0.000125 * + * * + * Pressure: 0.0001 * + * * + ************************************************* + + Pseudo atomic calculation performed for Si 3s2 3p2 + + Converged in 23 iterations to a total energy of -165.0674 eV + +Charge spilling parameter for spin component 1 = 0.85% + + Orbital Populations + Ion Atom Orbital Charge + ------------------------------------------- + Si 1 S 1.363 + Si 1 Px 0.879 + Si 1 Py 0.879 + Si 1 Pz 0.879 + Si 2 S 1.363 + Si 2 Px 0.879 + Si 2 Py 0.879 + Si 2 Pz 0.879 + Si 3 S 1.363 + Si 3 Px 0.879 + Si 3 Py 0.879 + Si 3 Pz 0.879 + Si 4 S 1.363 + Si 4 Px 0.879 + Si 4 Py 0.879 + Si 4 Pz 0.879 + Si 5 S 1.362 + Si 5 Px 0.879 + Si 5 Py 0.879 + Si 5 Pz 0.879 + Si 6 S 1.363 + Si 6 Px 0.879 + Si 6 Py 0.879 + Si 6 Pz 0.879 + Si 7 S 1.363 + Si 7 Px 0.879 + Si 7 Py 0.879 + Si 7 Pz 0.879 + Si 8 S 1.362 + Si 8 Px 0.879 + Si 8 Py 0.879 + Si 8 Pz 0.879 + ------------------------------------------- + Total: 32.000 + ------------------------------------------- + + Atomic Populations (Mulliken) + ----------------------------- +Species Ion s p d f Total Charge (e) +===================================================================== + Si 1 1.36 2.64 0.00 0.00 4.00 0.00 + Si 2 1.36 2.64 0.00 0.00 4.00 0.00 + Si 3 1.36 2.64 0.00 0.00 4.00 0.00 + Si 4 1.36 2.64 0.00 0.00 4.00 0.00 + Si 5 1.36 2.64 0.00 0.00 4.00 0.00 + Si 6 1.36 2.64 0.00 0.00 4.00 0.00 + Si 7 1.36 2.64 0.00 0.00 4.00 0.00 + Si 8 1.36 2.64 0.00 0.00 4.00 0.00 +===================================================================== + + Bond Population Length (A) +====================================================================== + Si 7 -- Si 8 0.74 2.37094 + Si 6 -- Si 8 0.74 2.37094 + Si 5 -- Si 7 0.74 2.37094 + Si 5 -- Si 6 0.74 2.37094 + Si 4 -- Si 8 0.74 2.37094 + Si 4 -- Si 5 0.74 2.37094 + Si 3 -- Si 7 0.74 2.37094 + Si 3 -- Si 6 0.74 2.37094 + Si 3 -- Si 4 0.74 2.37094 + Si 2 -- Si 8 0.74 2.37094 + Si 2 -- Si 5 0.74 2.37094 + Si 2 -- Si 3 0.74 2.37094 + Si 1 -- Si 7 0.74 2.37094 + Si 1 -- Si 6 0.74 2.37094 + Si 1 -- Si 4 0.74 2.37094 + Si 1 -- Si 2 0.74 2.37094 +====================================================================== + + +Writing analysis data to Si.castep_bin + +Writing model to Si.check + + A BibTeX formatted list of references used in this run has been written to + Si.bib + +Initialisation time = 3.71 s +Calculation time = 28.61 s +Finalisation time = 0.61 s +Total time = 32.92 s +Peak Memory Use = 416432 kB diff --git a/pymuonsuite/test/test_data/Si8/Si8.cell b/pymuonsuite/test/test_data/Si8/Si8.cell new file mode 100644 index 00000000..1d7666a9 --- /dev/null +++ b/pymuonsuite/test/test_data/Si8/Si8.cell @@ -0,0 +1,43 @@ +# CELL file written 11:14:42 (GMT-0.0) 17th February 2021 from run Si + +%BLOCK lattice_cart + ANG + 5.47538171155659 0.530767321973160E-35 -0.131324260787022E-34 + 0.530767321973160E-35 5.47538171155659 0.313104997179767E-35 + -0.131324260787022E-34 0.313104997179767E-35 5.47538171155659 +%ENDBLOCK lattice_cart + +%BLOCK cell_constraints + 1 1 1 + 0 0 0 +%ENDBLOCK cell_constraints + +%BLOCK positions_frac + Si 0.000000000000000 0.000000000000000 0.000000000000000 + Si 0.000000000000000 0.500000000000000 0.500000000000000 + Si 0.250000000000000 0.250000000000000 0.250000000000000 + Si 0.500000000000000 0.000000000000000 0.500000000000000 + Si 0.250000000000000 0.750000000000000 0.750000000000000 + Si 0.750000000000000 0.250000000000000 0.750000000000000 + Si 0.750000000000000 0.750000000000000 0.250000000000000 + Si 0.500000000000000 0.500000000000000 0.000000000000000 +%ENDBLOCK positions_frac + +FIX_COM : true + +%BLOCK species_pot + Si 3|1.8|5|6|7|30:31:32 +%ENDBLOCK species_pot + +SYMMETRY_TOL : 0.001000 + +%BLOCK symmetry_ops +# Symm. op. 1 E + 1.000000000000000 0.000000000000000 0.000000000000000 + 0.000000000000000 1.000000000000000 0.000000000000000 + 0.000000000000000 0.000000000000000 1.000000000000000 + 0.000000000000000 0.000000000000000 0.000000000000000 +%ENDBLOCK symmetry_ops + +kpoint_mp_grid : 2 2 2 + diff --git a/pymuonsuite/test/test_data/Si8/Si8.den_fmt b/pymuonsuite/test/test_data/Si8/Si8.den_fmt new file mode 100644 index 00000000..601153c5 --- /dev/null +++ b/pymuonsuite/test/test_data/Si8/Si8.den_fmt @@ -0,0 +1,46668 @@ + BEGIN header + + Real Lattice(A) Lattice parameters(A) Cell Angles + 5.4754511 0.0000000 0.0000000 a = 5.475451 alpha = 90.000000 + 0.0000000 5.4754511 -0.0000000 b = 5.475451 beta = 90.000000 + 0.0000000 -0.0000000 5.4754511 c = 5.475451 gamma = 90.000000 + + 1 ! nspins + 36 36 36 ! fine FFT grid along + END header: data is " charge" in units of electrons/grid_point * number + of grid_points + + 1 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index 00000000..d36d4408 --- /dev/null +++ b/pymuonsuite/test/test_data/Si8/Si8.yaml @@ -0,0 +1,2 @@ +line_plots: [[0, 1, 5], [[0, 0, 0], [0, 0, 1], 5], [[0, 0, 1], [0, 0, 0], 1, 5]] +plane_plots: [[0, 1, 2, 5, 5], [[0, 0, 0], [1, 0, 0], [0, 1, 0], 5, 5]] \ No newline at end of file diff --git a/pymuonsuite/test/test_muairss.py b/pymuonsuite/test/test_muairss.py index 91c8413c..bae2ff83 100644 --- a/pymuonsuite/test/test_muairss.py +++ b/pymuonsuite/test/test_muairss.py @@ -1,19 +1,22 @@ """Tests for muairss with uep, dftb+ and castep""" -import unittest - +import glob import os import platform -import sys import shutil import subprocess -import glob -from pymuonsuite.muairss import main as run_muairss -from pymuonsuite.schemas import load_input_file, MuAirssSchema, UEPOptSchema +import sys +import unittest + +from ase import Atoms, io +from ase.calculators.castep import CastepParam from ase.io.castep import read_param + +from pymuonsuite.muairss import main as run_muairss +from pymuonsuite.schemas import MuAirssSchema, UEPOptSchema, load_input_file from pymuonsuite.utils import list_to_string + from soprano.utils import silence_stdio -from ase import io _TEST_DIR = os.path.dirname(os.path.abspath(__file__)) _TESTDATA_DIR = os.path.join(_TEST_DIR, "test_data/Si2") @@ -30,6 +33,7 @@ def _clean_testdata_dir(): folders = [ "Si2_clusters", + "muon-airss-out-all", "muon-airss-out-uep", "muon-airss-out-castep", "muon-airss-out-dftb", @@ -60,49 +64,131 @@ class TestMuairss(unittest.TestCase): def setUp(self): _clean_testdata_dir() - def testBatchUEP(self): + def check_write_castep( + self, out_dir: str, input_params: dict, castep_param: CastepParam + ): + for (rootDir, subDirs, files) in os.walk(out_dir): + for s in subDirs: + expected_file = os.path.join( + out_dir, s, s + ".cell" + ) + script_file = input_params["script_file"] + if script_file is not None: + expected_script = os.path.join( + out_dir, s, "script.sh" + ) + self.assertTrue(os.path.exists(expected_script)) + + self.assertTrue(os.path.exists(expected_file)) + with silence_stdio(): + atoms = io.read(expected_file) + self.assertEqual( + atoms.calc.cell.kpoint_mp_grid.value, + list_to_string(input_params["k_points_grid"]), + ) + expected_param_file = os.path.join( + out_dir, s, s + ".param" + ) + self.assertTrue(os.path.exists(expected_param_file)) + with silence_stdio(): + output_castep_param = read_param(expected_param_file).param + self.assertEqual( + output_castep_param.cut_off_energy, + castep_param.cut_off_energy, + ) + self.assertEqual( + output_castep_param.elec_energy_tol, + castep_param.elec_energy_tol, + ) + # below test didn't work as cell positions get rounded... + # equal = atoms.cell == input_atoms.cell + # self.assertTrue(equal.all()) + + def check_write_dftb(self, out_dir: str, input_atoms: Atoms): + for rootDir, subDirs, files in os.walk(os.path.abspath(out_dir)): + expected_files = ["geo_end.gen", "dftb_in.hsd"] + for s in subDirs: + count = 0 + for f in expected_files: + f = os.path.join(out_dir, s, f) + self.assertTrue(os.path.exists(f)) + if count == 0: + with silence_stdio(True, True): + atoms = io.read(f) + equal = atoms.cell == input_atoms.cell + self.assertTrue(equal.all()) + count += 1 + + def check_write_uep(self, out_dir: str, input_params: dict): + for (rootDir, subDirs, files) in os.walk(out_dir): + for s in subDirs: + expected_file = os.path.join( + out_dir, s, s + ".yaml" + ) + self.assertTrue(os.path.exists(expected_file)) + params = load_input_file(expected_file, UEPOptSchema) + self.assertEqual(params["geom_steps"], input_params["geom_steps"]) + self.assertEqual(params["opt_tol"], input_params["geom_force_tol"]) + self.assertEqual(params["gw_factor"], input_params["uep_gw_factor"]) + + def run_uep(self, out_dir: str, uep_save_structs: bool = False): + if platform.system() == "Windows": + script_path = os.path.join(_TESTDATA_DIR, "script-uep-windows.ps1") + subprocess.run( + ["powershell", "-File", os.path.normpath(script_path), out_dir] + ) + else: + subprocess.run([os.path.join(_TESTDATA_DIR, "script-uep"), out_dir]) + + # Check all folders contain UEP file + for (rootDir, subDirs, files) in os.walk(out_dir): + for s in subDirs: + expected_file = os.path.join(out_dir, s, s + ".uep") + exists = os.path.exists(expected_file) + self.assertTrue(exists, f"{expected_file} does not exist") + if uep_save_structs: + expected_file = os.path.join(out_dir, s, s + ".xyz") + exists = os.path.exists(expected_file) + self.assertTrue(exists, f"{expected_file} does not exist") + + def testBatchAll(self): try: - yaml_file = os.path.join(_TESTDATA_DIR, "Si2-muairss-uep.yaml") - cell_file = os.path.join(_TESTDATA_DIR, "batch") + yaml_file = os.path.join(_TESTDATA_DIR, "Si2-muairss-all.yaml") + cell_dir = os.path.join(_TESTDATA_DIR, "batch") + cell_file = os.path.join(_TESTDATA_DIR, "batch", "Si2.cell") + param_file = os.path.join(_TESTDATA_DIR, "Si2.param") input_params = load_input_file(yaml_file, MuAirssSchema) + with silence_stdio(True, True): + castep_param = read_param(param_file).param + with silence_stdio(True, True): + input_atoms = io.read(cell_file) # Run Muairss write: - sys.argv[1:] = ["-tw", cell_file, yaml_file] + sys.argv[1:] = ["-tw", cell_dir, yaml_file] os.chdir(_TESTDATA_DIR) run_muairss() # Check all folders contain a yaml file - for (rootDir, subDirs, files) in os.walk("muon-airss-out-uep/Si2/uep/"): - for s in subDirs: - expected_file = os.path.join( - "muon-airss-out-uep/Si2/uep/" + s, s + ".yaml" - ) - self.assertTrue(os.path.exists(expected_file)) - params = load_input_file(expected_file, UEPOptSchema) - self.assertEqual(params["geom_steps"], input_params["geom_steps"]) - self.assertEqual(params["opt_tol"], input_params["geom_force_tol"]) - self.assertEqual(params["gw_factor"], input_params["uep_gw_factor"]) - - # Run UEP - if platform.system() == "Windows": - script_path = os.path.join(_TESTDATA_DIR, "script-uep-windows.ps1") - subprocess.run(["powershell", "-File", os.path.normpath(script_path)]) + uep_dir = "muon-airss-out-all/Si2/uep" + castep_dir = "muon-airss-out-all/Si2/castep" + dftb_dir = "muon-airss-out-all/Si2/dftb+" + + self.check_write_uep(uep_dir, input_params) + self.check_write_castep(castep_dir, input_params, castep_param) + self.check_write_dftb(dftb_dir, input_atoms) + + # Run calculators (mocking where needed) + self.run_uep(uep_dir, True) + src = os.path.join(_TESTDATA_DIR, "castep-results", "castep") + shutil.rmtree(castep_dir) + os.symlink(src, castep_dir) + if _RUN_DFTB: + subprocess.run([os.path.join(_TESTDATA_DIR, "script-dftb"), dftb_dir]) else: - subprocess.run( - [ - os.path.join(_TESTDATA_DIR, "script-uep"), - "muon-airss-out-uep/Si2/uep/", - ] - ) + src = os.path.join(_TESTDATA_DIR, "dftb-results", "dftb+") + shutil.rmtree(dftb_dir) + os.symlink(src, dftb_dir) - # Check all folders contain UEP file - for (rootDir, subDirs, files) in os.walk("muon-airss-out-uep/Si2/uep/"): - for s in subDirs: - expected_file = os.path.join( - "muon-airss-out-uep/Si2/uep/" + s, s + ".uep" - ) - self.assertTrue(os.path.exists(expected_file)) - - sys.argv[1:] = [cell_file, yaml_file] + sys.argv[1:] = [cell_dir, yaml_file] run_muairss() self.assertTrue(os.path.exists("Si2_clusters.txt")) @@ -122,36 +208,11 @@ def testUEP(self): os.chdir(_TESTDATA_DIR) run_muairss() # Check all folders contain a yaml file - for (rootDir, subDirs, files) in os.walk("muon-airss-out-uep/uep/"): - for s in subDirs: - expected_file = os.path.join( - "muon-airss-out-uep/uep/" + s, s + ".yaml" - ) - self.assertTrue(os.path.exists(expected_file)) - params = load_input_file(expected_file, UEPOptSchema) - self.assertEqual(params["geom_steps"], input_params["geom_steps"]) - self.assertEqual(params["opt_tol"], input_params["geom_force_tol"]) - self.assertEqual(params["gw_factor"], input_params["uep_gw_factor"]) + out_dir = "muon-airss-out-uep/uep" + self.check_write_uep(out_dir, input_params) # Run UEP - if platform.system() == "Windows": - script_path = os.path.join(_TESTDATA_DIR, "script-uep-windows.ps1") - subprocess.run(["powershell", "-File", os.path.normpath(script_path)]) - else: - subprocess.run( - [ - os.path.join(_TESTDATA_DIR, "script-uep"), - "muon-airss-out-uep/uep/", - ] - ) - - # Check all folders contain UEP file - for (rootDir, subDirs, files) in os.walk("muon-airss-out-uep/uep/"): - for s in subDirs: - expected_file = os.path.join( - "muon-airss-out-uep/uep/" + s, s + ".uep" - ) - self.assertTrue(os.path.exists(expected_file)) + self.run_uep(out_dir) sys.argv[1:] = [cell_file, yaml_file] run_muairss() @@ -176,42 +237,8 @@ def testCASTEP(self): os.chdir(_TESTDATA_DIR) run_muairss() # Check all folders contain a yaml file - for (rootDir, subDirs, files) in os.walk("muon-airss-out-castep/castep/"): - for s in subDirs: - expected_file = os.path.join( - "muon-airss-out-castep/castep/" + s, s + ".cell" - ) - script_file = input_params["script_file"] - if script_file is not None: - expected_script = os.path.join( - "muon-airss-out-castep/castep/" + s, "script.sh" - ) - self.assertTrue(os.path.exists(expected_script)) - - self.assertTrue(os.path.exists(expected_file)) - with silence_stdio(): - atoms = io.read(expected_file) - self.assertEqual( - atoms.calc.cell.kpoint_mp_grid.value, - list_to_string(input_params["k_points_grid"]), - ) - expected_param_file = os.path.join( - "muon-airss-out-castep/castep/" + s, s + ".param" - ) - self.assertTrue(os.path.exists(expected_param_file)) - with silence_stdio(): - output_castep_param = read_param(expected_param_file).param - self.assertEqual( - output_castep_param.cut_off_energy, - castep_param.cut_off_energy, - ) - self.assertEqual( - output_castep_param.elec_energy_tol, - castep_param.elec_energy_tol, - ) - # below test didn't work as cell positions get rounded... - # equal = atoms.cell == input_atoms.cell - # self.assertTrue(equal.all()) + out_dir = "muon-airss-out-castep/castep" + self.check_write_castep(out_dir, input_params, castep_param) yaml_file = os.path.join(_TESTDATA_DIR, "Si2-muairss-castep-read.yaml") sys.argv[1:] = [cell_file, yaml_file] @@ -262,26 +289,12 @@ def testDFTB(self): os.chdir(_TESTDATA_DIR) run_muairss() # Check all folders contain a dftb_in.hsd and geo_end.gen - for rootDir, subDirs, files in os.walk( - os.path.abspath("muon-airss-out-dftb/dftb+") - ): - expected_files = ["geo_end.gen", "dftb_in.hsd"] - - for s in subDirs: - count = 0 - for f in expected_files: - f = os.path.join("muon-airss-out-dftb/dftb+/" + s, f) - self.assertTrue(os.path.exists(f)) - if count == 0: - with silence_stdio(True, True): - atoms = io.read(f) - equal = atoms.cell == input_atoms.cell - self.assertTrue(equal.all()) - count += 1 + out_dir = "muon-airss-out-dftb/dftb+" + self.check_write_dftb(out_dir, input_atoms) # Run DFTB if _RUN_DFTB: - subprocess.run(os.path.join(_TESTDATA_DIR, "script-dftb")) + subprocess.run([os.path.join(_TESTDATA_DIR, "script-dftb"), out_dir]) else: yaml_file = os.path.join(_TESTDATA_DIR, "Si2-muairss-dftb-read.yaml") diff --git a/pymuonsuite/test/test_quantum_main.py b/pymuonsuite/test/test_quantum_main.py index e8793d5c..b3d8475f 100644 --- a/pymuonsuite/test/test_quantum_main.py +++ b/pymuonsuite/test/test_quantum_main.py @@ -1,5 +1,7 @@ """Tests for quantum averaging methods""" +import contextlib +import io import unittest import os @@ -18,6 +20,12 @@ # and will test generating dftb phonons files, and running the # dftb+ files generated using pm-nq +EXPECTED_WARNING = """Read/write error: Folder ethyleneMu_opt_displaced does not exist + +This could mean it was impossible to find the displaced structure folder: maybe you wanted to run with the -t w option to write it? + +""" # noqa: E501 + class TestQuantum(unittest.TestCase): def remove_phonons_data(self, dir_files): @@ -67,6 +75,17 @@ def test_nq(self): os.remove("ethyleneMu_opt_allconf.xyz") shutil.rmtree("ethyleneMu_opt_displaced") + def test_nq_read_warning(self): + folder = _TESTDATA_DIR + "/dftb-phonons/" + os.chdir(folder) + yaml_file = "quantum.yaml" + structure_file = "ethyleneMu_opt.xyz" + + sys.argv[1:] = [structure_file, yaml_file] + with contextlib.redirect_stdout(io.StringIO()) as f: + nq_entry() + self.assertIn(EXPECTED_WARNING, f.getvalue()) + if __name__ == "__main__": diff --git a/pymuonsuite/test/test_symmetry.py b/pymuonsuite/test/test_symmetry.py new file mode 100644 index 00000000..a6d6ce7c --- /dev/null +++ b/pymuonsuite/test/test_symmetry.py @@ -0,0 +1,48 @@ +"""Tests for pm-symmetry""" + +import contextlib +import io +import os +import sys +import unittest + +from pymuonsuite.symmetry import main as run_symmetry + +_TEST_DIR = os.path.dirname(os.path.abspath(__file__)) +_TESTDATA_DIR = os.path.join(_TEST_DIR, "test_data/Si2") + +EXPECTED_REGEX = r"""Wyckoff points symmetry report for .* +Space Group International Symbol: Fd-3m +Space Group Hall Number: 525 +Absolute\t\tFractional\t\tHessian constraints\tOccupied +\[2\.695 2\.695 5\.391\]\t\[0\.000 1\.000 1\.000\]\tisotropic\t\t\t +\[0\.674 0\.674 0\.674\]\t\[0\.125 0\.125 0\.125\]\tnone\t\t\t +\[0\.674 2\.022 2\.022\]\t\[0\.125 0\.125 0\.625\]\tnone\t\t\t +\[2\.022 0\.674 2\.022\]\t\[0\.125 0\.625 0\.125\]\tnone\t\t\t +\[2\.022 2\.022 3\.369\]\t\[0\.125 0\.625 0\.625\]\tnone\t\t\t +\[1\.348 1\.348 1\.348\]\t\[0\.250 0\.250 0\.250\]\tisotropic\t\t\tX +\[2\.695 2\.695 2\.695\]\t\[0\.500 0\.500 0\.500\]\tisotropic\t\t\t +\[2\.022 2\.022 0\.674\]\t\[0\.625 0\.125 0\.125\]\tnone\t\t\t +\[2\.022 3\.369 2\.022\]\t\[0\.625 0\.125 0\.625\]\tnone\t\t\t +\[3\.369 2\.022 2\.022\]\t\[0\.625 0\.625 0\.125\]\tnone\t\t\t +\[3\.369 3\.369 3\.369\]\t\[0\.625 0\.625 0\.625\]\tnone\t\t\t +\[4\.043 4\.043 4\.043\]\t\[0\.750 0\.750 0\.750\]\tisotropic\t\t\t +\[2\.695 5\.391 2\.695\]\t\[1\.000 0\.000 1\.000\]\tisotropic\t\t\t +\[5\.391 2\.695 2\.695\]\t\[1\.000 1\.000 0\.000\]\tisotropic\t\t\t +\[5\.391 5\.391 5\.391\]\t\[1\.000 1\.000 1\.000\]\tisotropic\t\t\t +""" + + +class TestSymmetry(unittest.TestCase): + def test_symmetry(self): + cell_file = os.path.join(_TESTDATA_DIR, "Si2.cell") + sys.argv[1:] = [cell_file] + os.chdir(_TESTDATA_DIR) + with contextlib.redirect_stdout(io.StringIO()) as f: + run_symmetry() + self.assertRegex(f.getvalue(), EXPECTED_REGEX) + + +if __name__ == "__main__": + + unittest.main() diff --git a/pymuonsuite/test/test_uep.py b/pymuonsuite/test/test_uep.py index 695b0256..d5ed5936 100644 --- a/pymuonsuite/test/test_uep.py +++ b/pymuonsuite/test/test_uep.py @@ -1,14 +1,19 @@ """Tests for ReadWriteUEP methods""" +import glob import os import shutil +import sys import unittest -import numpy as np from ase import io + +import numpy as np + +from pymuonsuite.calculate.uep.__main__ import plot_entry from pymuonsuite.io.uep import ReadWriteUEP +from pymuonsuite.schemas import MuAirssSchema, load_input_file -from pymuonsuite.schemas import load_input_file, MuAirssSchema from soprano.utils import silence_stdio _TEST_DIR = os.path.dirname(os.path.abspath(__file__)) @@ -124,6 +129,36 @@ def test_write(self): shutil.rmtree("test_save") +class TestPlotUEP(unittest.TestCase): + def tearDown(self): + for f in glob.glob("Si8.*.*.dat"): + os.remove(f) + + def test_plot(self): + input_folder = _TESTDATA_DIR + "/Si8" + os.chdir(input_folder) + sys.argv[1:] = ["Si8.yaml"] + plot_entry() + for i in (1, 2, 3): + self.assertTrue(os.path.exists(f"Si8.line.{i}.dat")) + for i in (1, 2): + self.assertTrue(os.path.exists(f"Si8.plane.{i}.dat")) + + def test_plot_invalid_line(self): + input_folder = _TESTDATA_DIR + "/Si8" + os.chdir(input_folder) + sys.argv[1:] = ["Si8-invalid-line.yaml"] + with self.assertRaises(SystemExit): + plot_entry() + + def test_plot_invalid_plane(self): + input_folder = _TESTDATA_DIR + "/Si8" + os.chdir(input_folder) + sys.argv[1:] = ["Si8-invalid-plane.yaml"] + with self.assertRaises(SystemExit): + plot_entry() + + if __name__ == "__main__": unittest.main() diff --git a/requirements-dev.txt b/requirements-dev.txt index 82daa413..bcf9dc83 100644 --- a/requirements-dev.txt +++ b/requirements-dev.txt @@ -1,7 +1,7 @@ flake8==4.0.1 black==22.3.0 pytest==6.2.5 -pytest-cov +pytest-cov==4.0.0 euphonic==1.0.0 pre-commit wheel