From dd6fd10bd857a981f1073c16e37804a954ce4b37 Mon Sep 17 00:00:00 2001 From: Lorenzo Monacelli Date: Fri, 17 Oct 2025 09:01:25 +0200 Subject: [PATCH 1/2] Fixed the error of the acoustic sum rule error for using a new fortran compiler --- FModules/second_order_ASR.f90 | 10 +++++----- pyproject.toml | 2 +- 2 files changed, 6 insertions(+), 6 deletions(-) diff --git a/FModules/second_order_ASR.f90 b/FModules/second_order_ASR.f90 index cd4769a4..1f891812 100644 --- a/FModules/second_order_ASR.f90 +++ b/FModules/second_order_ASR.f90 @@ -301,20 +301,20 @@ subroutine impose_ASR(FC,R2,pow,SClat,PBC,threshold,maxite,FC_out,verbose,nat,n_ do while (iter < maxite) - if (verbose) write(*,"(' Iter #' I5 ' ====')") ite + if (verbose) write(*,"(' Iter #', I5, ' ====')") ite if (verbose) write(*,*) "" call impose_ASR_2nd(FC_tmp,pow,SClat,PBC,.false.,FCvar,sum2nd,FC_out ,nat,n_blocks) - if (verbose) write(*,"(' Sum on 2nd=' e20.6 ' Imp. ASR on 2nd: => delta FC=' e20.6)") sum2nd,FCvar + if (verbose) write(*,"(' Sum on 2nd=', e20.6, ' Imp. ASR on 2nd: => delta FC=' e20.6)") sum2nd,FCvar call impose_perm_sym(FC_out, R2, SClat,PBC,.false.,FCvar,FC_tmp,nat,n_blocks) - if (verbose) write(*,"(' ' 20X ' Imp. permut sym: => delta FC=' e20.6)") FCvar + if (verbose) write(*,"(' ', 20X, ' Imp. permut sym: => delta FC=' e20.6)") FCvar if (verbose) write(*,*) "" ! check converg if ( sum2nd < threshold .and. FCvar < threshold ) then write(*,*) " " - write(*,"( ' * Convergence reached within threshold:' e20.6 )") threshold + write(*,"( ' * Convergence reached within threshold:', e20.6 )") threshold write(*,*) " " - write(*,"( ' * Total FC relative variation:' e20.6 )") SUM(ABS(FC-FC_out))/ SUM(ABS(FC)) + write(*,"( ' * Total FC relative variation:', e20.6 )") SUM(ABS(FC-FC_out))/ SUM(ABS(FC)) converged = .True. EXIT end if diff --git a/pyproject.toml b/pyproject.toml index b05cc195..a46b1f8c 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -11,7 +11,7 @@ build-backend = "mesonpy" [project] # Project metadata, which was previously in the `setup()` call of setup.py. name = "CellConstructor" -version = "1.5.0" # Make sure this version matches meson.build +version = "1.5.1" # Make sure this version matches meson.build description = "Python utilities interfaced with ASE for atomic crystal analysis" authors = [{name = "Lorenzo Monacelli"}] readme = "README.md" From 4228fd4a02929613263dac290e551827c288fd44 Mon Sep 17 00:00:00 2001 From: Lorenzo Monacelli Date: Mon, 3 Nov 2025 11:39:07 +0100 Subject: [PATCH 2/2] New version. Fixed the error with older fortran compilers --- meson.build | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/meson.build b/meson.build index 969dbd65..fa49b588 100644 --- a/meson.build +++ b/meson.build @@ -1,6 +1,6 @@ project('CellConstructor', ['c','fortran'], - version: '1.5.0', + version: '1.5.1', license: 'GPL', meson_version: '>= 1.1.0', # <- set min version of meson. default_options : [