Better Pre-commits

.codecov.yml

@@ -7,5 +7,3 @@ coverage:
       default:
         target: 60%
         threshold: 0.5%
-
-

.github/workflows/config/make.inc.gfort

@@ -4,7 +4,7 @@
 F90 = gfortran
 
 # Keep these committed - we test for the time being only the serial version
-#COMMS  = mpi 
+#COMMS  = mpi
 #MPIF90 = mpgfortran #mpif90
 
 # Options for debugging  When we move to 4.9 add -fsanitize=leak
@@ -18,4 +18,3 @@ LDOPTS = -fprofile-arcs -ftest-coverage -fstrict-aliasing  -fno-omit-frame-point
 # on Ubuntu
 #=======================
 LIBS = -llapack -lblas
-

.github/workflows/config/make.inc.gfort+openmpi

@@ -4,12 +4,12 @@
 #===================================
 F90 = gfortran
 
-COMMS  = mpi 
-MPIF90 = mpif90 
+COMMS  = mpi
+MPIF90 = mpif90
 
 # Options for debugging  When we move to 4.9 add -fsanitize=leak
 FCOPTS = -fprofile-arcs -ftest-coverage  -fstrict-aliasing  -fno-omit-frame-pointer -fno-realloc-lhs -fcheck=bounds,do,recursion,pointer -ffree-form -Wall -Waliasing -Wsurprising -Wline-truncation -Wno-tabs -Wno-uninitialized -Wno-unused-dummy-argument -Wno-unused -Wno-character-truncation -O1 -g -fbacktrace -DW90DEV
-LDOPTS = -fprofile-arcs -ftest-coverage -fstrict-aliasing  -fno-omit-frame-pointer -fno-realloc-lhs -fcheck=bounds,do,recursion,pointer -ffree-form -Wall -Waliasing -Wsurprising -Wline-truncation -Wno-tabs -Wno-uninitialized -Wno-unused-dummy-argument -Wno-unused -Wno-character-truncation -O1 -g -fbacktrace 
+LDOPTS = -fprofile-arcs -ftest-coverage -fstrict-aliasing  -fno-omit-frame-pointer -fno-realloc-lhs -fcheck=bounds,do,recursion,pointer -ffree-form -Wall -Waliasing -Wsurprising -Wline-truncation -Wno-tabs -Wno-uninitialized -Wno-unused-dummy-argument -Wno-unused -Wno-character-truncation -O1 -g -fbacktrace
 
 #=======================
 # System LAPACK and BLAS
@@ -18,4 +18,3 @@ LDOPTS = -fprofile-arcs -ftest-coverage -fstrict-aliasing  -fno-omit-frame-point
 # on Ubuntu
 #=======================
 LIBS = -llapack -lblas
-

.github/workflows/main.yml

@@ -5,7 +5,7 @@ on:
   push:
     branches:
     - develop
-    
+
 jobs:
   pre-commit:
     runs-on: ubuntu-20.04

.gitignore

@@ -1,13 +1,31 @@
-wannier90.x
-postw90.x
-.DS_Store
-make.inc
-w90chk2chk.x
-w90spn2spn.x
-libwannier.a
-libwan2.a
-libwannier.so
-libwannier.dylib
-*~
-*.x.dSYM
+### Build system
+cmake-build-*/
+build/
+CMakeLists.txt.user
+CMakeCache.txt
+CMakeFiles
+CMakeScripts
+Testing
+Makefile
+cmake_install.cmake
+install_manifest.txt
+compile_commands.json
+CTestTestfile.cmake
+_deps
+
+
+### Other
+.env
+.venv
+env/
+venv/
+ENV/
+env.bak/
+venv.bak/
+
+### IDE files
 .vscode
+/.idea
+
+### Project files
+/CMakeUserPresets.json

.pre-commit-config.yaml

@@ -1,24 +1,16 @@
 repos:
-- repo: https://github.com/pre-commit/pre-commit-hooks
-  rev: v4.1.0
-  hooks:
-  - id: check-yaml
-  - id: trailing-whitespace
-    files: (?x)^(
-        config/make[.]inc[.\w]*|
-        examples/example\d\d[-]?\w*/.+win
-      )$
-  - id: end-of-file-fixer
-    files: (?x)^(
-        config/make[.]inc[.\w]*|
-        examples/example\d\d[-]?\w*/.+win
-      )$
-- repo: https://github.com/pseewald/fprettify
-  rev: v0.3.3
-  hooks:
-  - id: fprettify
-    args: ['--indent', '2']
-    exclude: (?x)^(
-        pwscf/.*
-      )$
-    verbose: true
+  - repo: https://github.com/pre-commit/pre-commit-hooks
+    rev: v4.3.0
+    hooks:
+      - id: check-yaml
+      - id: trailing-whitespace
+      - id: end-of-file-fixer
+  - repo: https://github.com/pseewald/fprettify
+    rev: v0.3.3
+    hooks:
+      - id: fprettify
+        args: [ '--indent', '2' ]
+        exclude: (?x)^(
+          pwscf/.*
+          )$
+        verbose: true

CHANGELOG.md

@@ -64,7 +64,7 @@ Moreover, it generates a new file `seedname_band.labelinfo.dat` with information
 ### New postw90 features, optimizations and new post-processing codes
 
 - Calculation of nonlinear shift currents according to the formalism given in J. Ibañez-Azpiroz, S. S. Tsirkin and I. Souza, arXiv:1804.04030 (2018) + example 25 [[#181]](https://github.com/wannier-developers/wannier90/pull/181) [[#180]](https://github.com/wannier-developers/wannier90/pull/180)
-  
+
 - New gyrotropic module implementing the method described in S. S. Tsirkin, P. Aguado Puente and I. Souza, arXiv:1710.03204 [[#160]](https://github.com/wannier-developers/wannier90/pull/160)
 
 - G0W0 interface for Wannier90 (tested with QE and Yambo) and documentation [[#102]](https://github.com/wannier-developers/wannier90/pull/102) [[#96]](https://github.com/wannier-developers/wannier90/pull/96)
@@ -115,7 +115,7 @@ Moreover, it generates a new file `seedname_band.labelinfo.dat` with information
 - Added pre-commit hooks to fix indentation and trailing whitespace [[#203]](https://github.com/wannier-developers/wannier90/pull/203)
 
 - Add support for dynamic library compilation [[#188]](https://github.com/wannier-developers/wannier90/pull/188)
-  
+
 - Added config file for Mac OS X using HomeBrew [[#118]](https://github.com/wannier-developers/wannier90/pull/118)
 
 - Small fix to have some compilers (NAG) not to complain [[#93]](https://github.com/wannier-developers/wannier90/pull/93)