Merge branch 'develop' into tbh-option

.github/workflows/main.yml

@@ -0,0 +1,61 @@
+name: CI
+
+on:
+  pull_request:
+  push:
+    branches:
+    - develop
+    - master
+    - gh-actions
+
+jobs:
+  pre-commit:
+    runs-on: ubuntu-latest
+    steps:
+      - uses: actions/checkout@v2
+      - uses: actions/setup-python@v2
+      - uses: pre-commit/[email protected]
+
+  build:
+    runs-on: ubuntu-latest
+    strategy:
+      matrix:
+        w90-binary-parallel: [ 'false', 'true' ]
+    name: Build and test `parallel=${{ matrix.w90-binary-parallel }}`
+    steps:
+      - name: checkout
+        uses: actions/checkout@v2
+      - name: setup python
+        uses: actions/setup-python@v2
+        with:
+          python-version: 3.6
+      - name: install dependencies
+        run: |
+          sudo apt-get update
+          sudo apt-get install  \
+            gfortran            \
+            libblas-dev         \
+            liblapack-dev       \
+            openmpi-bin         \
+            libopenmpi-dev
+          pip install --upgrade pip
+          pip install   \
+            numpy       \
+            matplotlib  \
+      - name: build
+        env:
+          W90BINARYPARALLEL: ${{ matrix.w90-binary-parallel }}
+        run: |
+          if [ "$W90BINARYPARALLEL" == "true" ] ; then
+            cp ./.github/workflows/config/make.inc.gfort+openmpi ./make.inc
+          else
+            cp ./.github/workflows/config/make.inc.gfort ./make.inc
+          fi
+          make -j default w90chk2chk libs
+      - name: run tests
+        env:
+          W90BINARYPARALLEL: ${{ matrix.w90-binary-parallel }}
+        run: |
+          ./.github/workflows/run_tests.sh
+      - name: compute coverage
+        uses: codecov/codecov-action@v1

test-suite/tools/run_tests_travis.sh → .github/workflows/run_tests.sh

@@ -2,8 +2,8 @@
 
 set -e
 
-## Set here, if needed, the location of the executables
-TESTDIR="$( cd "$( dirname "${BASH_SOURCE[0]}" )" && cd .. && pwd )"
+TESTDIR=$(pwd)/test-suite/
+echo $TESTDIR
 cd "$TESTDIR"
 
 echo "****************************************"
@@ -26,7 +26,7 @@ cd "$TESTDIR"
 echo "************************"
 echo "* RUNNING SERIAL TESTS *"
 echo "************************"
-./run_tests --category=default 
+./run_tests --category=default
 
 if [ "$W90BINARYPARALLEL" == "true" ]
 then

.pre-commit-config.yaml

@@ -1,6 +1,8 @@
+repos:
 - repo: https://github.com/pre-commit/pre-commit-hooks
   rev: v2.2.3
   hooks:
+  - id: check-yaml
   - id: trailing-whitespace
     files: (?x)^(
         config/make[.]inc[.\w]*|
@@ -12,12 +14,11 @@
         examples/example\d\d[-]?\w*/.+win
       )$
 - repo: git://github.com/pseewald/fprettify
-  sha: v0.3.3
+  rev: v0.3.3
   hooks:
   - id: fprettify
     args: ['--indent', '2']
     exclude: (?x)^(
         pwscf/.*
       )$
     verbose: true
-    entry: ./test-suite/tools/fprettify-wrapper.py

doc/user_guide/parameters.tex

@@ -1282,10 +1282,10 @@ \section{Post-Processing}
 quantity to plot. For a spinor WF with components $[\phi,\psi]$ the quatity plotted is
 \begin{itemize}
 \item[{\bf --}] \verb#total# (default). $\sqrt{[|\phi|^2+|\psi|^2}$
-\item[{\bf --}] \verb#up#. $|\phi|\times sign(Re\{\phi\})$ if $\verb#wannier_plot_spinor_mode#=\verb#true#$,
+\item[{\bf --}] \verb#up#. $|\phi|\times sign(Re\{\phi\})$ if $\verb#wannier_plot_spinor_phase#=\verb#true#$,
  otherwise $|\phi|$
 \item[{\bf --}] \verb#down#. $|\psi|\times sign(Re\{\psi\})$ if
-  $\verb#wannier_plot_spinor_mode#=\verb#true#$, otherwise $|\psi|$
+  $\verb#wannier_plot_spinor_phase#=\verb#true#$, otherwise $|\psi|$
 \end{itemize}
 Note: making a visual representation of a spinor WF is not as
 straightforward as for a scalar WF. While  a scalar WF is typically a

src/parameters.F90

@@ -6410,8 +6410,10 @@ subroutine param_dist
 
     if (nfermi > 0) call comms_bcast(fermi_energy_list(1), nfermi)
     if (kubo_nfreq > 0) call comms_bcast(kubo_freq_list(1), kubo_nfreq)
-    call comms_bcast(gyrotropic_freq_list(1), gyrotropic_nfreq)
-    call comms_bcast(gyrotropic_band_list(1), gyrotropic_num_bands)
+    if (gyrotropic_nfreq > 0) &
+      call comms_bcast(gyrotropic_freq_list(1), gyrotropic_nfreq)
+    if (gyrotropic_num_bands > 0) &
+      call comms_bcast(gyrotropic_band_list(1), gyrotropic_num_bands)
     if (num_dos_project > 0) call comms_bcast(dos_project(1), num_dos_project)
     if (.not. effective_model) then
       if (eig_found) then

src/plot.F90

@@ -1494,11 +1494,11 @@ subroutine internal_cube_format()
         endif
         ! Number of grid points in each direction, lattice vector
         write (file_unit, '(i4,3f13.5)') ilength(1), real_lattice(1, 1)/(real(ngx, dp)*bohr), &
-          real_lattice(1, 2)/(real(ngy, dp)*bohr), real_lattice(1, 3)/(real(ngz, dp)*bohr)
-        write (file_unit, '(i4,3f13.5)') ilength(2), real_lattice(2, 1)/(real(ngx, dp)*bohr), &
-          real_lattice(2, 2)/(real(ngy, dp)*bohr), real_lattice(2, 3)/(real(ngz, dp)*bohr)
-        write (file_unit, '(i4,3f13.5)') ilength(3), real_lattice(3, 1)/(real(ngx, dp)*bohr), &
-          real_lattice(3, 2)/(real(ngy, dp)*bohr), real_lattice(3, 3)/(real(ngz, dp)*bohr)
+          real_lattice(1, 2)/(real(ngx, dp)*bohr), real_lattice(1, 3)/(real(ngx, dp)*bohr)
+        write (file_unit, '(i4,3f13.5)') ilength(2), real_lattice(2, 1)/(real(ngy, dp)*bohr), &
+          real_lattice(2, 2)/(real(ngy, dp)*bohr), real_lattice(2, 3)/(real(ngy, dp)*bohr)
+        write (file_unit, '(i4,3f13.5)') ilength(3), real_lattice(3, 1)/(real(ngz, dp)*bohr), &
+          real_lattice(3, 2)/(real(ngz, dp)*bohr), real_lattice(3, 3)/(real(ngz, dp)*bohr)
 
         ! Atomic number, valence charge, position of atom
 !         do isp=1,num_species
@@ -1702,7 +1702,6 @@ subroutine plot_bvec()
     character(len=9)  :: cdate, ctime
     !
     file_unit = io_file_unit()
-    open (file_unit, file=trim(seedname)//'.bvec', form='formatted', status='unknown', err=101)
     call io_date(cdate, ctime)
     header = 'written on '//cdate//' at '//ctime
     !
@@ -1711,7 +1710,7 @@ subroutine plot_bvec()
     write (file_unit, *) num_kpts, nntot
     do nkp = 1, num_kpts
       do nn = 1, nntot
-        write (file_unit, '(4F12.6)') bk(:, nn, nkp), wb(nn)
+        write (file_unit, '(4F14.8)') bk(:, nn, nkp), wb(nn)
       enddo
     enddo
     close (file_unit)

src/wannier_lib.F90

@@ -387,7 +387,7 @@ subroutine wannier_run(seed__name, mp_grid_loc, num_kpts_loc, &
   time2 = io_time()
   write (stdout, '(1x,a25,f11.3,a)') 'Time for wannierise      ', time2 - time1, ' (sec)'
 
-  if (wannier_plot .or. bands_plot .or. fermi_surface_plot .or. write_hr) then
+  if (wannier_plot .or. bands_plot .or. fermi_surface_plot .or. write_hr .or. write_bvec) then
     call plot_main()
     time1 = io_time()
     write (stdout, '(1x,a25,f11.3,a)') 'Time for plotting        ', time1 - time2, ' (sec)'