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ChrisWoodgateChrisWoodgate
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Merge branch 'amkrajewski-main'
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‎.github/workflows/testingOnPush_Apple.yaml‎

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name: MacOS (M1)
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on:
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push:
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paths:
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- 'tests/**'
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- 'src/**'
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- 'Makefile'
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- 'requirements.txt'
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- '.github/workflows/testingOnPush_Apple.yaml'
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workflow_dispatch:
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jobs:
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test:
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runs-on: macos-14
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steps:
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- name: Checkout
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uses: actions/checkout@v4
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- name: Install gfortran and other dependencies with Homebrew
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run: brew install gcc make openblas netcdf netcdf-fortran open-mpi
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- name: Install Python
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uses: actions/setup-python@v5
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with:
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python-version: '3.11'
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- name: Install Python dependencies
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run: |
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python -m pip install --upgrade pip
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pip install -r requirements.txt
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- name: Run serial compilation with gfortran
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run: |
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make compiler=gfortran
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- name: Run tests with gfortran
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run: |
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make compiler=gfortran tests
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cd tests
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../tests.run
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- name: Run parallel compilation with mpifort
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run: |
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make compiler=mpifort
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- name: Run tests with mpifort with 1 process
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run: |
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make compiler=mpifort tests
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cd tests
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mpirun -np 1 ../tests.run
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- name: Run tests with mpifort with 4 processes
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run: |
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make compiler=mpifort tests
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cd tests
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mpirun -np 4 ../tests.run

‎.github/workflows/testingOnPush_Ubuntu.yaml‎

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name: Ubuntu (x86_64)
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on:
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push:
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paths:
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- 'tests/**'
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- 'src/**'
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- 'Makefile'
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- 'requirements.txt'
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- '.github/workflows/testingOnPush_Ubuntu.yaml'
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workflow_dispatch:
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jobs:
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test:
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runs-on: ubuntu-22.04
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steps:
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- name: Checkout
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uses: actions/checkout@v4
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- name: Install gfortran and other dependencies with apt
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run: sudo apt-get install -y gfortran make libopenblas-dev libnetcdf-dev libnetcdff-dev mpich
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- name: Install Python
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uses: actions/setup-python@v5
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with:
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python-version: '3.11'
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- name: Install Python dependencies
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run: |
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python -m pip install --upgrade pip
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pip install -r requirements.txt
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- name: Run serial compilation with gfortran
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run: |
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make compiler=gfortran
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- name: Run tests with gfortran
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run: |
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make compiler=gfortran tests
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cd tests
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../tests.run
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- name: Run parallel compilation with mpifort
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run: |
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make compiler=mpifort
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- name: Run tests with mpifort with 1 process
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run: |
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make compiler=mpifort tests
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cd tests
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mpirun -np 1 ../tests.run
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- name: Run tests with mpifort with 4 processes
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run: |
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make compiler=mpifort tests
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cd tests
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mpirun -np 4 ../tests.run

‎Makefile‎

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@@ -70,8 +70,8 @@ INCDIR=include
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ifeq ($(SYSTEM),Darwin)
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FFLAGS += $(shell nf-config --fflags)
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LDFLAGS += $(shell nf-config --flibs) \
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$(shell nc-config --libs)
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-lnetcdf -lnetcdff
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$(shell nc-config --libs) \
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-lnetcdf -lnetcdff
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else
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FFLAGS +=$(shell nf-config --fflags)
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LDFLAGS += $(shell nf-config --flibs) \

‎README.md‎

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# BraWl
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[![Ubuntu (x86_64)](https://github.com/ChrisWoodgate/BraWl/actions/workflows/testingOnPush_Ubuntu.yaml/badge.svg)](https://github.com/ChrisWoodgate/BraWl/actions/workflows/testingOnPush_Ubuntu.yaml)
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[![License: MIT](https://img.shields.io/badge/License-LGPLv3-yellow.svg)](https://opensource.org/license/lgpl-3-0)
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`BraWl` — a package for performing lattice-based atomistic simulations of alloys with an internal energy given by a Bragg-Williams Hamiltonian. The package implements a range of conventional and enhanced sampling techniques, including Metropolis-Hastings Monte Carlo, Nested Sampling, and Wang-Landau sampling. This `README` contains key information and installation instructions, while developer documentation can be found at: [https://chriswoodgate.github.io/BraWl/](https://chriswoodgate.github.io/BraWl/)
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Copyright (C) The Authors 2019-2025. Released under the GNU Lesser General Public License, version 3.

‎src/io.f90‎

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@@ -89,7 +89,7 @@ subroutine write_info(point)
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write(6,'(72("-"))')
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! Start the clock
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call cpu_time(t_stop)
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write(6,'(20x,"Execution time",1x,f9.1 " seconds")') t_stop-t_start
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write(6,'(20x,"Execution time",1x,f9.1,1x," seconds")') t_stop-t_start
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endif
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write(6,'(72("="),/)' )

‎src/metropolis.F90‎

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@@ -388,7 +388,7 @@ subroutine metropolis_simulated_annealing(setup, metropolis, my_rank)
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! Dump grids as xyz files if needed
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if (metropolis%write_final_config_xyz) then
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write(xyz_file, '(A11 I4.4 A12 I4.4 F2.1 A4)') 'configs/proc_', &
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write(xyz_file, '(A13,I4.4,A12,I4.4,F2.1,A4)') 'configs/proc_', &
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my_rank, '_config_at_T_', int(temp), temp-int(temp),'.xyz'
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! Write xyz file
@@ -397,7 +397,7 @@ subroutine metropolis_simulated_annealing(setup, metropolis, my_rank)
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! Dump grids as NetCDF files if needed
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if (metropolis%write_final_config_nc) then
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write(grid_file, '(A11 I4.4 A11 I4.4 F2.1 A3)') 'configs/proc_', my_rank, '_grid_at_T_', &
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write(grid_file, '(A13,I4.4,A11,I4.4,F2.1,A3)') 'configs/proc_', my_rank, '_grid_at_T_', &
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int(temp), temp-int(temp), '.nc'
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! Write grid to file
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call ncdf_grid_state_writer(trim(grid_file), ierr, config, setup)
@@ -427,22 +427,22 @@ subroutine metropolis_simulated_annealing(setup, metropolis, my_rank)
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! Write energy diagnostics
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if (metropolis%calculate_energies) then
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write(diagnostics_file, '(A,I4.4,A)') 'energies/proc_', my_rank, &
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'energy_diagnostics.dat'
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'_energy_diagnostics.dat'
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call diagnostics_writer(trim(diagnostics_file), temperature, &
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energies_of_T, C_of_T, acceptance_of_T)
433433
end if
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! Write radial densities
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if (metropolis%calculate_asro) then
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write(radial_file, '(A,I3.3,A)') 'asro/proc_', my_rank, '_rho_of_T.nc'
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write(radial_file, '(A,I4.4,A)') 'asro/proc_', my_rank, '_rho_of_T.nc'
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! Write the radial densities to file
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call ncdf_radial_density_writer(trim(radial_file), rho_of_T, &
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shells, temperature, energies_of_T, setup)
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end if
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! Write radial densities
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if (metropolis%calculate_alro) then
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write(alro_file, '(A22 I3.3 A12)') 'alro/proc_', my_rank, '_rho_of_T.nc'
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write(alro_file, '(A22,I4.4,A12)') 'alro/proc_', my_rank, '_rho_of_T.nc'
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! Write the radial densities to file
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call ncdf_order_writer(trim(alro_file), ierr, order_of_T, temperature, setup)
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end if
@@ -618,7 +618,7 @@ subroutine metropolis_decorrelated_samples(setup, metropolis, my_rank)
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! Get the energy of this configuration
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current_energy = setup%full_energy(config)
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write(xyz_file, '(A11 I3.3 A8 I4.4 A6 I4.4 F2.1 A4)') &
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write(xyz_file, '(A,I4.4,A8,I4.4,A6,I4.4,F2.1,A4)') &
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'configs/proc_', my_rank, '_config_', &
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int(i/metropolis%n_sample_steps_asro), '_at_T_', int(temp),&
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temp-int(temp),'.xyz'

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