From 57d633d419140ccb983cd507602775f2b7e1c2f9 Mon Sep 17 00:00:00 2001
From: Leonard Nielsen <leoniel@chalmers.se>
Date: Thu, 16 Nov 2023 15:42:08 +0100
Subject: [PATCH 1/7] Build for new WIEN2k versions, include
 easybuild-easyblocks/pull/3035

---
 .../w/WIEN2k/WIEN2k-23.2-intel-2021b.eb       | 80 +++++++++++++++++++
 .../WIEN2k-23.2_fix_libxc_for_lapw0_mpi.patch | 30 +++++++
 ...k-23.2_fix_system_stderr_redirection.patch | 29 +++++++
 3 files changed, 139 insertions(+)
 create mode 100644 easybuild/easyconfigs/w/WIEN2k/WIEN2k-23.2-intel-2021b.eb
 create mode 100644 easybuild/easyconfigs/w/WIEN2k/WIEN2k-23.2_fix_libxc_for_lapw0_mpi.patch
 create mode 100644 easybuild/easyconfigs/w/WIEN2k/WIEN2k-23.2_fix_system_stderr_redirection.patch

diff --git a/easybuild/easyconfigs/w/WIEN2k/WIEN2k-23.2-intel-2021b.eb b/easybuild/easyconfigs/w/WIEN2k/WIEN2k-23.2-intel-2021b.eb
new file mode 100644
index 00000000000..a40da29ea43
--- /dev/null
+++ b/easybuild/easyconfigs/w/WIEN2k/WIEN2k-23.2-intel-2021b.eb
@@ -0,0 +1,80 @@
+name = 'WIEN2k'
+version = '23.2'
+
+homepage = 'http://www.wien2k.at/'
+description = """The program package WIEN2k allows to perform electronic structure calculations of solids
+using density functional theory (DFT). It is based on the full-potential (linearized) augmented plane-wave
+((L)APW) + local orbitals (lo) method, one among the most accurate schemes for band structure calculations.
+WIEN2k is an all-electron scheme including relativistic effects and has many features."""
+
+toolchain = {'name': 'intel', 'version': '2021b'}
+
+sources = ['%(name)s_%(version)s.tar']
+patches = [
+    '%(name)s-%(version)s_fix_libxc_for_lapw0_mpi.patch',
+    '%(name)s-%(version)s_fix_system_stderr_redirection.patch',
+]
+#checksums = [
+#    '32590778440a9280322bf2dc0d63f4f42a9fc48814fa6b8b7ee2d199c94bed11',  # WIEN2k_21.1.tar
+#    '1cc480a4824d9185ad5918dfc68c47bcb7826114626c8133d573be901bbdca84',  # WIEN2k-21.1_fix_libxc_for_lapw0_mpi.patch
+    # WIEN2k-21.1_fix_system_stderr_redirection.patch
+#    'cdba467b0b6f2b310c2e1e2a3e6cabe75f8fd15ee0f7c14f8ef80c7e48073bdd',
+#]
+
+download_instructions = """
+WIEN2k can be ordered at http://susi.theochem.tuwien.ac.at/index.html.
+"""
+
+builddependencies = [
+    ('tcsh', '6.24.01')
+]
+
+dependencies = [
+    ('Python', '3.9.6'),
+    ('Perl', '5.34.0'),
+    ('DFT-D3', '3.2.0'),
+    ('ELPA', '2021.05.001'),
+    ('FFTW', '3.3.10'),
+    ('libxc', '5.1.6'),
+]
+
+osdependencies = [
+    ('glibc-devel', 'libc6-dev'),  # required for libpthread.a
+]
+
+# remote = 'pbsssh'
+# If using a Slurm batch system it is highly recommended to use
+# 'srun -n_NP_ _EXEC_' for wien_mpirun
+wien_mpirun = 'mpirun  -np _NP_ _EXEC_'
+use_remote = False
+mpi_remote = False
+wien_granularity = True
+taskset = 'no'
+
+# Change as needed, these are the defaults
+# nmatmax = 19000
+# nume = 6000
+
+fix_perl_shebang_for = [
+    'iniel_pressure_in2reader.pl_lapw',
+    'iniel_pressure_reader.pl_lapw',
+    'setrmt_lapw',
+    'elast_setup_input.pl_lapw',
+    'bashtime2csh.pl_lapw',
+]
+
+tests = [
+    # test case 1: NaCl
+#    ('NaCl', '-b', '-i 3', [r'^:DIS.*0.1', r'^:ENE.*-1248.14']),
+    # test case 2: TiO2
+    ('TiO2',
+     '-b -numk 1000 -rkmax 7.5',
+     '-in1ef -cc 0.00001 -fc 0.5 -i 100',
+     [
+         r'^:ENE.*-4018.07',
+         r'^:FGL001.*\s+[0.]+\s+[0.]+\s+[0.]+\s+total forces',
+         r'^:FGL002.*15.*total forces',
+     ]),
+]
+
+moduleclass = 'chem'
diff --git a/easybuild/easyconfigs/w/WIEN2k/WIEN2k-23.2_fix_libxc_for_lapw0_mpi.patch b/easybuild/easyconfigs/w/WIEN2k/WIEN2k-23.2_fix_libxc_for_lapw0_mpi.patch
new file mode 100644
index 00000000000..473da9ef378
--- /dev/null
+++ b/easybuild/easyconfigs/w/WIEN2k/WIEN2k-23.2_fix_libxc_for_lapw0_mpi.patch
@@ -0,0 +1,30 @@
+The Makefile.orig lapw0 is not updated according to how the Makefile works.
+That causes a build failure for lapw0_mpi with libxc
+
+Åke Sandgren, 20210910
+diff -ru wien2k.orig/SRC_lapw0/Makefile.orig wien2k/SRC_lapw0/Makefile.orig
+--- wien2k.orig/SRC_lapw0/Makefile.orig	2021-03-13 09:40:10.023772496 +0100
++++ wien2k/SRC_lapw0/Makefile.orig	2021-09-10 14:53:07.875144996 +0200
+@@ -55,7 +55,9 @@
+ #-------------- loader options -------------
+ LDFLAGS = _LDFLAGS_
+ R_LIBS     = $(FFTW_LIBS) _R_LIBS_ $(LIBXC_LIBS) 
++RR_LIBS     = $(FFTW_LIBS) $(R_LIBS)  $(LIBXC_LIBS) 
+ RP_LIBS = $(FFTW_PLIBS) _RP_LIBS_
++RPP_LIBS =  $(FFTW_PLIBS) $(FFTW_LIBS) $(RP_LIBS)  $(LIBXC_LIBS)
+ 
+ ###############################################################################
+ #                       End of user defined variables                         #
+@@ -128,10 +130,10 @@
+ #..............................................................................
+ 
+ $(S_EXEC): $(OBJS)
+-	$(FORT) -o $(S_EXEC) $(OBJS) $(LDFLAGS) $(R_LIBS)
++	$(FORT) -o $(S_EXEC) $(OBJS) $(LDFLAGS) $(RR_LIBS)
+ 
+ $(P_EXEC): $(OBJS)
+-	$(FORT) -o $(P_EXEC) $(OBJS) $(LDFLAGS)  $(RP_LIBS) 
++	$(FORT) -o $(P_EXEC) $(OBJS) $(LDFLAGS)  $(RPP_LIBS) 
+ 
+ # sequential
+ keep_s_files:
diff --git a/easybuild/easyconfigs/w/WIEN2k/WIEN2k-23.2_fix_system_stderr_redirection.patch b/easybuild/easyconfigs/w/WIEN2k/WIEN2k-23.2_fix_system_stderr_redirection.patch
new file mode 100644
index 00000000000..23b08d93cfb
--- /dev/null
+++ b/easybuild/easyconfigs/w/WIEN2k/WIEN2k-23.2_fix_system_stderr_redirection.patch
@@ -0,0 +1,29 @@
+--- SRC_Globals/W2kinit.F.orig	2023-11-08 17:54:06.183370012 +0100
++++ SRC_Globals/W2kinit.F	2023-11-08 18:29:21.436975434 +0100
+@@ -403,7 +403,7 @@
+         logical AVX512, AVX2, AVX, SSE        
+         integer istat, system
+         AVX512=.false.; AVX2=.false.; AVX=.false.; SSE=.false.
+-                istat=system('ls /proc/cpuinfo > /dev/null')
++                istat=system('test -f /proc/cpuinfo')
+         if(istat.ne.0.and.myid.eq.0) then
+            print*, "Could not read your /proc/cpuinfo. The default kernel of your ELPA installation"
+            print*, "will be used."
+@@ -413,13 +413,13 @@
+ !_REAL     print*, "                        ELPA_DEFAULT_real_kernel"
+ !_COMPLEX  print*, "                       ELPA_DEFAULT_complex_kernel"
+         else
+-           istat=system('grep -i avx512 /proc/cpuinfo > /dev/null')
++           istat=system('grep -qi avx512 /proc/cpuinfo')
+            if(istat.eq.0) AVX512=.true.
+-           istat=system('grep -i avx2 /proc/cpuinfo > /dev/null')
++           istat=system('grep -qi avx2 /proc/cpuinfo')
+            if(istat.eq.0) AVX2=.true.
+-           istat=system('grep -i avx /proc/cpuinfo > /dev/null')
++           istat=system('grep -qi avx /proc/cpuinfo')
+            if(istat.eq.0) AVX=.true.
+-           istat=system('grep -i sse /proc/cpuinfo > /dev/null')
++           istat=system('grep -qi sse /proc/cpuinfo')
+            if(istat.eq.0) SSE=.true.
+         endif
+         return 

From 741ae8083a0f291146bd610a63d31a04f02f8e43 Mon Sep 17 00:00:00 2001
From: Leonard Nielsen <55690238+lcniel@users.noreply.github.com>
Date: Thu, 16 Nov 2023 16:56:56 +0100
Subject: [PATCH 2/7] Update WIEN2k-23.2-intel-2021b.eb

---
 .../easyconfigs/w/WIEN2k/WIEN2k-23.2-intel-2021b.eb | 13 ++-----------
 1 file changed, 2 insertions(+), 11 deletions(-)

diff --git a/easybuild/easyconfigs/w/WIEN2k/WIEN2k-23.2-intel-2021b.eb b/easybuild/easyconfigs/w/WIEN2k/WIEN2k-23.2-intel-2021b.eb
index a40da29ea43..4e4c6e0714a 100644
--- a/easybuild/easyconfigs/w/WIEN2k/WIEN2k-23.2-intel-2021b.eb
+++ b/easybuild/easyconfigs/w/WIEN2k/WIEN2k-23.2-intel-2021b.eb
@@ -14,21 +14,11 @@ patches = [
     '%(name)s-%(version)s_fix_libxc_for_lapw0_mpi.patch',
     '%(name)s-%(version)s_fix_system_stderr_redirection.patch',
 ]
-#checksums = [
-#    '32590778440a9280322bf2dc0d63f4f42a9fc48814fa6b8b7ee2d199c94bed11',  # WIEN2k_21.1.tar
-#    '1cc480a4824d9185ad5918dfc68c47bcb7826114626c8133d573be901bbdca84',  # WIEN2k-21.1_fix_libxc_for_lapw0_mpi.patch
-    # WIEN2k-21.1_fix_system_stderr_redirection.patch
-#    'cdba467b0b6f2b310c2e1e2a3e6cabe75f8fd15ee0f7c14f8ef80c7e48073bdd',
-#]
 
 download_instructions = """
 WIEN2k can be ordered at http://susi.theochem.tuwien.ac.at/index.html.
 """
 
-builddependencies = [
-    ('tcsh', '6.24.01')
-]
-
 dependencies = [
     ('Python', '3.9.6'),
     ('Perl', '5.34.0'),
@@ -39,7 +29,8 @@ dependencies = [
 ]
 
 osdependencies = [
-    ('glibc-devel', 'libc6-dev'),  # required for libpthread.a
+    ('glibc-devel', 'libc6-dev'),  # required for libpthread.
+    ('tcsh', '6.24.01')
 ]
 
 # remote = 'pbsssh'

From 41802cbe4d3a521772e7c89bcd44e4935b985493 Mon Sep 17 00:00:00 2001
From: Leonard Nielsen <55690238+lcniel@users.noreply.github.com>
Date: Thu, 16 Nov 2023 17:42:19 +0100
Subject: [PATCH 3/7] Update WIEN2k-23.2-intel-2021b.eb

---
 easybuild/easyconfigs/w/WIEN2k/WIEN2k-23.2-intel-2021b.eb | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/easybuild/easyconfigs/w/WIEN2k/WIEN2k-23.2-intel-2021b.eb b/easybuild/easyconfigs/w/WIEN2k/WIEN2k-23.2-intel-2021b.eb
index 4e4c6e0714a..2067f8abc66 100644
--- a/easybuild/easyconfigs/w/WIEN2k/WIEN2k-23.2-intel-2021b.eb
+++ b/easybuild/easyconfigs/w/WIEN2k/WIEN2k-23.2-intel-2021b.eb
@@ -56,13 +56,13 @@ fix_perl_shebang_for = [
 
 tests = [
     # test case 1: NaCl
-#    ('NaCl', '-b', '-i 3', [r'^:DIS.*0.1', r'^:ENE.*-1248.14']),
+    ('NaCl', '-b', '-i 3', [r'^:DIS.*0.1', r'^:ENE.*-1248.1']),
     # test case 2: TiO2
     ('TiO2',
      '-b -numk 1000 -rkmax 7.5',
      '-in1ef -cc 0.00001 -fc 0.5 -i 100',
      [
-         r'^:ENE.*-4018.07',
+         r'^:ENE.*-4018.0',
          r'^:FGL001.*\s+[0.]+\s+[0.]+\s+[0.]+\s+total forces',
          r'^:FGL002.*15.*total forces',
      ]),

From 1d2f6d3a6d09d2944bfbbe8e428bffcf75212f0d Mon Sep 17 00:00:00 2001
From: Leonard Nielsen <55690238+lcniel@users.noreply.github.com>
Date: Thu, 16 Nov 2023 18:36:21 +0100
Subject: [PATCH 4/7] Update WIEN2k-23.2-intel-2021b.eb

---
 easybuild/easyconfigs/w/WIEN2k/WIEN2k-23.2-intel-2021b.eb | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/easybuild/easyconfigs/w/WIEN2k/WIEN2k-23.2-intel-2021b.eb b/easybuild/easyconfigs/w/WIEN2k/WIEN2k-23.2-intel-2021b.eb
index 2067f8abc66..cc8aed4ffbd 100644
--- a/easybuild/easyconfigs/w/WIEN2k/WIEN2k-23.2-intel-2021b.eb
+++ b/easybuild/easyconfigs/w/WIEN2k/WIEN2k-23.2-intel-2021b.eb
@@ -56,7 +56,7 @@ fix_perl_shebang_for = [
 
 tests = [
     # test case 1: NaCl
-    ('NaCl', '-b', '-i 3', [r'^:DIS.*0.1', r'^:ENE.*-1248.1']),
+    ('NaCl', '-b', '-i 100', [r'^:DIS.*0.1', r'^:ENE.*-1248.1']),
     # test case 2: TiO2
     ('TiO2',
      '-b -numk 1000 -rkmax 7.5',

From 0a30199b0ffda1cfb308de5cd0c0ee787949ea04 Mon Sep 17 00:00:00 2001
From: Leonard Nielsen <55690238+lcniel@users.noreply.github.com>
Date: Mon, 27 Nov 2023 13:59:11 +0100
Subject: [PATCH 5/7] Update WIEN2k-23.2_fix_system_stderr_redirection.patch

---
 .../w/WIEN2k/WIEN2k-23.2_fix_system_stderr_redirection.patch    | 2 ++
 1 file changed, 2 insertions(+)

diff --git a/easybuild/easyconfigs/w/WIEN2k/WIEN2k-23.2_fix_system_stderr_redirection.patch b/easybuild/easyconfigs/w/WIEN2k/WIEN2k-23.2_fix_system_stderr_redirection.patch
index 23b08d93cfb..4c0a3adaeef 100644
--- a/easybuild/easyconfigs/w/WIEN2k/WIEN2k-23.2_fix_system_stderr_redirection.patch
+++ b/easybuild/easyconfigs/w/WIEN2k/WIEN2k-23.2_fix_system_stderr_redirection.patch
@@ -1,3 +1,5 @@
+This fix removes the assumption that tcsh is being used to run the software.
+
 --- SRC_Globals/W2kinit.F.orig	2023-11-08 17:54:06.183370012 +0100
 +++ SRC_Globals/W2kinit.F	2023-11-08 18:29:21.436975434 +0100
 @@ -403,7 +403,7 @@

From bc197a8db5f1c0778e7b5fca1c2010f2d33fcf31 Mon Sep 17 00:00:00 2001
From: Leonard Nielsen <55690238+lcniel@users.noreply.github.com>
Date: Mon, 27 Nov 2023 14:06:04 +0100
Subject: [PATCH 6/7] Update WIEN2k-23.2-intel-2021b.eb

---
 easybuild/easyconfigs/w/WIEN2k/WIEN2k-23.2-intel-2021b.eb | 7 +++++++
 1 file changed, 7 insertions(+)

diff --git a/easybuild/easyconfigs/w/WIEN2k/WIEN2k-23.2-intel-2021b.eb b/easybuild/easyconfigs/w/WIEN2k/WIEN2k-23.2-intel-2021b.eb
index cc8aed4ffbd..256edac8785 100644
--- a/easybuild/easyconfigs/w/WIEN2k/WIEN2k-23.2-intel-2021b.eb
+++ b/easybuild/easyconfigs/w/WIEN2k/WIEN2k-23.2-intel-2021b.eb
@@ -14,6 +14,13 @@ patches = [
     '%(name)s-%(version)s_fix_libxc_for_lapw0_mpi.patch',
     '%(name)s-%(version)s_fix_system_stderr_redirection.patch',
 ]
+checksums = [
+    '3a71565a4fb114a2f9af9a1710bd3160781a7566bb2746bef1ba8af372b4d7b0',  # WIEN2k_23.2.tar
+    '1cc480a4824d9185ad5918dfc68c47bcb7826114626c8133d573be901bbdca84',  # WIEN2k-23.2_fix_libxc_for_lapw0_mpi.patch
+    'eb3f987b1f839b9f10c315d3f7a57e181e46bc98bec3a18e5b9942689b75fcc7',
+    # WIEN2k-23.2_fix_system_stderr_redirection.patch
+]
+
 
 download_instructions = """
 WIEN2k can be ordered at http://susi.theochem.tuwien.ac.at/index.html.

From ea34fe86f8125f686c7ea7c1d9e2a654330bbaef Mon Sep 17 00:00:00 2001
From: Leonard Nielsen <55690238+lcniel@users.noreply.github.com>
Date: Tue, 9 Jan 2024 13:10:19 +0100
Subject: [PATCH 7/7] Update WIEN2k-23.2-intel-2021b.eb

---
 easybuild/easyconfigs/w/WIEN2k/WIEN2k-23.2-intel-2021b.eb | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/easybuild/easyconfigs/w/WIEN2k/WIEN2k-23.2-intel-2021b.eb b/easybuild/easyconfigs/w/WIEN2k/WIEN2k-23.2-intel-2021b.eb
index 256edac8785..a8881dbe118 100644
--- a/easybuild/easyconfigs/w/WIEN2k/WIEN2k-23.2-intel-2021b.eb
+++ b/easybuild/easyconfigs/w/WIEN2k/WIEN2k-23.2-intel-2021b.eb
@@ -37,7 +37,7 @@ dependencies = [
 
 osdependencies = [
     ('glibc-devel', 'libc6-dev'),  # required for libpthread.
-    ('tcsh', '6.24.01')
+    ('tcsh')
 ]
 
 # remote = 'pbsssh'