From 41482b801ab2fdcdbf5a2c529c9a57dca58d8bf6 Mon Sep 17 00:00:00 2001 From: Nakib Haider Date: Fri, 13 Oct 2023 15:51:46 +0200 Subject: [PATCH] Preparing for v1.1 release. --- CHANGELOG.org | 23 +++++++++++++++++++++++ Makefiles/Makefile | 32 -------------------------------- Makefiles/lp_gfortran.make | 9 --------- Makefiles/mn_gfortran.make | 7 ------- Makefiles/mn_intel.make | 7 ------- Makefiles/msi_intel.make | 9 --------- Makefiles/thinkpad_gcc.make | 5 ----- Makefiles/thinkpad_intel.make | 6 ------ 8 files changed, 23 insertions(+), 75 deletions(-) delete mode 100644 Makefiles/Makefile delete mode 100644 Makefiles/lp_gfortran.make delete mode 100644 Makefiles/mn_gfortran.make delete mode 100644 Makefiles/mn_intel.make delete mode 100644 Makefiles/msi_intel.make delete mode 100644 Makefiles/thinkpad_gcc.make delete mode 100644 Makefiles/thinkpad_intel.make diff --git a/CHANGELOG.org b/CHANGELOG.org index 93a6ec64..5583d3bf 100644 --- a/CHANGELOG.org +++ b/CHANGELOG.org @@ -1,3 +1,26 @@ +* v1.1 +** New features added/improvements made + + 4-phonon interactions. [[https://github.com/nakib/elphbolt/issues/71][#71]] + + Phonon-thin-film scattering. [[https://github.com/nakib/elphbolt/issues/81][#81]] + + Exact in-scattering correction due to phonon-isotope and electron-impurity scattering. [[https://github.com/nakib/elphbolt/pull/104][#104]] + + Scissor operator to conduction band. [[https://github.com/nakib/elphbolt/issues/83][#83]] + + Distributed coarray of real-space, Wannier-rep electron-phonon matrix elements. [[https://github.com/nakib/elphbolt/issues/62][#62]] + + Improved method for electron-charged impurity scattering following Ganose et al. Nat. Comm. 12:2222 (2021) and Leveillee et al. PRB 107, 125207 (2023) + + Portable precision using ~iso_fortran_env~. [[https://github.com/nakib/elphbolt/issues/79][#79]] + + Building with ~CMake~ and ~fpm~ (fortran package manager).[[https://github.com/nakib/elphbolt/issues/70][#70]] + + Delta function evaulator is chosen outside of the internal summation loops over states. [[https://github.com/nakib/elphbolt/issues/105][#105]] + + Superconductivity app, ~superconda~. [[https://github.com/nakib/elphbolt/issues/87][#87]] + + Set up unit testing with ~testify~. + + Github actions. + + Updated to ~epw~ v5.3.1. [[https://github.com/nakib/elphbolt/issues/93][#93]] + + (Experimental) Offloading to accelerators using OpenACC. [[https://github.com/nakib/elphbolt/issues/63][#63]] + + (Experimental) Interface between ~exciting~ and ~elphbolt~ + ~superconda~. [[https://github.com/nakib/elphbolt/issues/85][#85]] +** Removed/no longer supported + + Building with ~make~. + + Old method for electron-charged impurity scattering. +** Fixed + + Bug in the units of the spectral alpha/T in the post-processing step. [[https://github.com/nakib/elphbolt/issues/109][#109]] + * v1.0.1 ** Added + New abstract data type (ADT) called "particle". The "phonon" and "electron" ADTs are now inherited from "particle". diff --git a/Makefiles/Makefile b/Makefiles/Makefile deleted file mode 100644 index d6c4fb4d..00000000 --- a/Makefiles/Makefile +++ /dev/null @@ -1,32 +0,0 @@ -include hu_office_gcc.make -#include hu_office_intel.make - -objects:= params.o misc.o spglib_wrapper.o numerics.o migel_sc.o crystal.o symmetry.o wannier.o delta.o particle.o electron.o phonon.o bz_sums.o phonon_defect.o green.o interactions.o eliashberg.o bte.o elphbolt.o - -all: ../elphbolt.x -../elphbolt.x: $(objects) - $(FC) $(FFLAGS) -o $@ $^ $(LDFLAGS) $(LIBS) -misc.o misc.mod: params.mod -particle.o particle.mod: params.mod -delta.o delta.mod: params.mod misc.mod -spglib_wrapper.o spglib_wrapper.mod: params.mod -crystal.o crystal.mod: params.mod misc.mod -numerics.o numerics.mod: params.mod misc.mod crystal.mod -symmetry.o symmetry.mod: params.mod misc.mod numerics.mod crystal.mod spglib_wrapper.mod -wannier.o wannier.mod: params.mod misc.mod crystal.mod numerics.mod -electron.o electron.mod: params.mod particle.mod misc.mod numerics.mod crystal.mod symmetry.mod wannier.mod delta.mod -phonon.o phonon.mod: params.mod particle.mod misc.mod numerics.mod crystal.mod symmetry.mod wannier.mod delta.mod -bz_sums.o bz_sums.mod: params.mod misc.mod crystal.mod delta.mod electron.mod phonon.mod symmetry.mod -phonon_defect.o phonon_defect.mod: params.mod misc.mod crystal.mod phonon.mod -green.o green.mod: params.mod misc.mod electron.mod phonon.mod -interactions.o interactions.mod: params.mod misc.mod wannier.mod crystal.mod electron.mod phonon.mod numerics.mod delta.mod -eliashberg.o eliashberg.mod: params.mod misc.mod wannier.mod crystal.mod electron.mod phonon.mod numerics.mod delta.mod -migel_sc.o migel_sc.mod: params.mod misc.mod numerics.mod wannier.mod electron.mod eliashberg.mod -bte.o bte.mod: params.mod misc.mod numerics.mod crystal.mod symmetry.mod phonon.mod electron.mod interactions.mod bz_sums.mod -elphbolt.o elphbolt.mod: misc.mod params.mod numerics.mod crystal.mod wannier.mod symmetry.mod electron.mod phonon.mod bz_sums.mod migel_sc.o eliashberg.o interactions.mod green.mod phonon_defect.mod bte.mod - -%.o %.mod: %.f90 - $(FC) $(FFLAGS) -c -o $*.o $< - touch $*.mod -clean: - rm -f ../*.x *.mod *.o diff --git a/Makefiles/lp_gfortran.make b/Makefiles/lp_gfortran.make deleted file mode 100644 index 3d63a704..00000000 --- a/Makefiles/lp_gfortran.make +++ /dev/null @@ -1,9 +0,0 @@ -#This works on the La Palma cluster. -export FFLAGS=-g -O2 -fbounds-check -export LDFLAGS=-L/home/icn46/icn46491/spglib-1.6.0/lib -lsymspg -export FC=caf -export LIBS=-lmkl_gf_lp64 -lmkl_core -lmkl_sequential - -#module load gcc/7.2.0 openmpi/gnu/3.0.1 mkl/2018.2 -#spglib-1.6.0 built with gcc and path to ~/spglib-1.6.0/lib/ added to environment -#OpenCoarrays-2.0.0 built with gcc, openmpi, and cmake and added path to environment diff --git a/Makefiles/mn_gfortran.make b/Makefiles/mn_gfortran.make deleted file mode 100644 index c2f500c5..00000000 --- a/Makefiles/mn_gfortran.make +++ /dev/null @@ -1,7 +0,0 @@ -export FFLAGS=-g -O2 -fbounds-check -export LDFLAGS=-L/home/icn85/icn85265/spglib-1.6.0/build/lib -lsymspg -export FC=caf -export LIBS=-lblas -llapack - -#module load gcc/7.2.0 openmpi/3.1.1 opencoarrays/2.6.3 lapack/3.8.0 openblas/0.3.6 -#spglib-1.6.0 built with gcc and path to ~/spglib-1.6.0/build/lib/ added to environment diff --git a/Makefiles/mn_intel.make b/Makefiles/mn_intel.make deleted file mode 100644 index 9fb02f7e..00000000 --- a/Makefiles/mn_intel.make +++ /dev/null @@ -1,7 +0,0 @@ -export FFLAGS=-g -O2 -coarray=distributed -export LDFLAGS=-L/home/icn85/icn85265/spglib-1.6.0/build/lib -lsymspg -export FC=ifort -export LIBS=-mkl - -#module load intel/2020.1 impi/2018.4 mkl/2017.4 -#spglib-1.6.0 built with gcc and path to ~/spglib-1.6.0/build/lib/ added to environment diff --git a/Makefiles/msi_intel.make b/Makefiles/msi_intel.make deleted file mode 100644 index af69336b..00000000 --- a/Makefiles/msi_intel.make +++ /dev/null @@ -1,9 +0,0 @@ -export FFLAGS=-g -O2 -fPIC -no-wrap-margin -coarray=distributed -export LDFLAGS=-L/usr/local/lib -lsymspg #v1.6.0 -export FC=ifort -export LIBS=-mkl - -#On msi machine need to do the following before compiling -# source ~/intel/oneapi/compiler/2021.1.1/env/vars.sh -# source ~/intel/oneapi/mkl/2021.1.1/env/vars.sh -# source ~/intel/oneapi/mpi/2021.1.1/env/vars.sh diff --git a/Makefiles/thinkpad_gcc.make b/Makefiles/thinkpad_gcc.make deleted file mode 100644 index bcc3c388..00000000 --- a/Makefiles/thinkpad_gcc.make +++ /dev/null @@ -1,5 +0,0 @@ -export FFLAGS=-g -O2 -fPIC -fbounds-check -Wunused -Wconversion -Wunderflow -Wdo-subscript -export FC=~/OpenCoarrays/opencoarrays-install/bin/caf -export LIBS=-llapack -lblas -lsymspg - -#libsymspg-dev and libsymspg1 version 1.14.1 on Ubuntu 20.04.2 LTS diff --git a/Makefiles/thinkpad_intel.make b/Makefiles/thinkpad_intel.make deleted file mode 100644 index c07ea1d9..00000000 --- a/Makefiles/thinkpad_intel.make +++ /dev/null @@ -1,6 +0,0 @@ -export FFLAGS=-g -O2 -fPIC -no-wrap-margin -coarray=distributed -export LDFLAGS=-L/usr/public/spglib/1.6.0/lib -lsymspg -export FC=ifort -export LIBS=-mkl - -#libsymspg-dev and libsymspg1 version 1.14.1 on Ubuntu 20.04.2 LTS