From 83c5430f4e8860d2527f67b46b53082bf1f267eb Mon Sep 17 00:00:00 2001
From: Lukas Krupcik <lukas.krupcik@vsb.cz>
Date: Thu, 27 Oct 2022 10:51:06 +0200
Subject: [PATCH] 	modified:   g/grace/grace-5.1.25-gompi-2022a.eb 
 modified:   q/QuantumESPRESSO/QuantumESPRESSO-7.1-NVHPC-21.9.eb 	new
 file:   q/QuantumESPRESSO/input_tmp.in

---
 g/grace/grace-5.1.25-gompi-2022a.eb           |  2 --
 .../QuantumESPRESSO-7.1-NVHPC-21.9.eb         | 20 +++++++++----------
 q/QuantumESPRESSO/input_tmp.in                |  0
 3 files changed, 10 insertions(+), 12 deletions(-)
 create mode 100644 q/QuantumESPRESSO/input_tmp.in

diff --git a/g/grace/grace-5.1.25-gompi-2022a.eb b/g/grace/grace-5.1.25-gompi-2022a.eb
index b7cfee9e..737ad032 100644
--- a/g/grace/grace-5.1.25-gompi-2022a.eb
+++ b/g/grace/grace-5.1.25-gompi-2022a.eb
@@ -14,11 +14,9 @@ sources = [SOURCE_TAR_GZ]
 
 toolchain = {'name': 'gompi', 'version': '2022a'}
 
-# je treba udelat novy i s dependencemi
 dependencies = [
     ('motif', '2.3.8'),
     ('netCDF', '4.9.0'),
-    ('FFTW', '3.3.10'),
 ]
 
 runtest = 'tests'
diff --git a/q/QuantumESPRESSO/QuantumESPRESSO-7.1-NVHPC-21.9.eb b/q/QuantumESPRESSO/QuantumESPRESSO-7.1-NVHPC-21.9.eb
index c66e455b..f5131244 100644
--- a/q/QuantumESPRESSO/QuantumESPRESSO-7.1-NVHPC-21.9.eb
+++ b/q/QuantumESPRESSO/QuantumESPRESSO-7.1-NVHPC-21.9.eb
@@ -29,17 +29,17 @@ if os.environ.get("CLUSTERNAME") in ["KAROLINA"]:
 
 source_urls = [
     'https://www.quantum-espresso.org/rdm-download/488/v7-1/3adf3b73b84938d19f4b7ac856795acb/',
-    'https://github.com/dceresoli/qe-gipaw/releases/download/%(version)s/',
+#    'https://github.com/dceresoli/qe-gipaw/releases/download/%(version)s/',
     'https://github.com/wannier-developers/wannier90/archive/',
 ]
 sources = [
     'qe-%(version)s-ReleasePack.tar.gz',
-    'qe-gipaw-%(version)s.tar.gz',
+#    'qe-gipaw-%(version)s.tar.gz',
     {'filename': 'wannier90-3.1.0.tar.gz', 'download_filename': 'v3.1.0.tar.gz'},
 ]
 checksums = [
     'feacdbc67d084d55df464f989a916f20dfe11a50ccfda782573cdeed4fab3d3a',  # qe-7.1-ReleasePack.tar.gz
-    '486b60f38fad7363f81d346adc69de004692f50c9f6be59eee5152a717ca1513',  # qe-gipaw-7.1.tar.gz
+#    '486b60f38fad7363f81d346adc69de004692f50c9f6be59eee5152a717ca1513',  # qe-gipaw-7.1.tar.gz
     '40651a9832eb93dec20a8360dd535262c261c34e13c41b6755fa6915c936b254',  # wannier90-3.1.0.tar.gz
 ]
 
@@ -59,11 +59,15 @@ dependencies = [
 configopts = 'FC=pgfortran F77=pgfortran F90=pgfortran CC=pgcc CXX=pgc++ '
 configopts += '-DQE_ENABLE_CUDA=ON -DQE_ENABLE_MPI_GPU_AWARE=ON '
 configopts += '-DNVFORTRAN_CUDA_VERSION=11.4 '
-configopts += '-DNVFORTRAN_CUDA_CC=80 '
+
+import os
+if os.environ.get("CLUSTERNAME") in ["KAROLINA"]:
+    configopts += '-DNVFORTRAN_CUDA_CC=80 '
+elif os.environ.get("CLUSTERNAME") in ["BARBORA"]:
+    configopts += '-DNVFORTRAN_CUDA_CC=70 '
 
 # gipaw zatim neni portle na GPU
-buildopts = 'all gwl xspectra couple epw w90' # no rule to make target 'gipaw'
-preinstallopts = ' FC=pgfortran F77=pgfortran F90=pgfortran CC=pgcc CXX=pgc++ ctest -j4 --output-on-failure -L unit && '
+buildopts = 'all gwl xspectra couple epw w90 gipaw'
 
 # parallel build tends to fail
 parallel = 1
@@ -72,8 +76,4 @@ modluafooter = """
 add_property('arch', 'gpu')
 """
 
-modluafooter = """
-add_property('arch', 'gpu')
-"""
-
 moduleclass = 'chem'
diff --git a/q/QuantumESPRESSO/input_tmp.in b/q/QuantumESPRESSO/input_tmp.in
new file mode 100644
index 00000000..e69de29b