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localPackages.vasp: fix

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This commit is contained in:
陈浩南
2024-03-10 14:01:32 +08:00
parent d53a82366b
commit 712c290357
7 changed files with 13 additions and 20 deletions
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4
local/pkgs/default.nix
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@@ -45,7 +45,7 @@
gnu = callPackage ./vasp/gnu
{
inherit (llvmPackages) openmp;
inherit (unstablePackages) wannier90;
wannier90 = callPackage "${topInputs.nixpkgs-unstable}/pkgs/by-name/wa/wannier90/package.nix" {};
hdf5 = hdf5.override { mpiSupport = true; fortranSupport = true; };
};
nvidia = callPackage ./vasp/nvidia
@@ -53,7 +53,7 @@
inherit lmod;
nvhpc = nvhpc."24.1";
hdf5 = hdf5-nvhpc.override { nvhpc = nvhpc."24.1"; };
inherit (unstablePackages) wannier90;
wannier90 = callPackage "${topInputs.nixpkgs-unstable}/pkgs/by-name/wa/wannier90/package.nix" {};
};
intel = callPackage ./vasp/intel
{

7
local/pkgs/vasp/gnu/default.nix
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@@ -4,11 +4,7 @@
}:
let
sources = import ../source.nix { inherit requireFile; };
include = version: substituteAll
{
src = ./makefile.include-${version};
wannier = "${wannier90}/lib/libwannier.a";
};
include = version: ./makefile.include-${version};
vasp = version: stdenvNoCC.mkDerivation rec
{
pname = "vasp-gnu";
@@ -26,6 +22,7 @@ let
nativeBuildInputs = [ rsync gfortran gfortran.cc gcc ];
FFTW_ROOT = fftwMpi.dev;
HDF5_ROOT = hdf5.dev;
WANNIER90_ROOT = wannier90;
installPhase =
''
mkdir -p $out/bin

5
local/pkgs/vasp/gnu/makefile.include-6.3.1
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@@ -80,9 +80,8 @@ INCS += -I$(HDF5_ROOT)/include
# For the VASP-2-Wannier90 interface (optional)
CPP_OPTIONS += -DVASP2WANNIER90
# WANNIER90_ROOT ?= /path/to/your/wannier90/installation
# LLIBS += -L$(WANNIER90_ROOT)/lib -lwannier
LLIBS += @wannier@
WANNIER90_ROOT ?= /path/to/your/wannier90/installation
LLIBS += -L$(WANNIER90_ROOT)/lib -lwannier
# For the fftlib library (recommended)
#CPP_OPTIONS+= -Dsysv

5
local/pkgs/vasp/gnu/makefile.include-6.4.0
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@@ -80,9 +80,8 @@ INCS += -I$(HDF5_ROOT)/include
# For the VASP-2-Wannier90 interface (optional)
CPP_OPTIONS += -DVASP2WANNIER90
# WANNIER90_ROOT ?= /path/to/your/wannier90/installation
# LLIBS += -L$(WANNIER90_ROOT)/lib -lwannier
LLIBS += @wannier@
WANNIER90_ROOT ?= /path/to/your/wannier90/installation
LLIBS += -L$(WANNIER90_ROOT)/lib -lwannier
# For the fftlib library (recommended)
CPP_OPTIONS+= -Dsysv

2
local/pkgs/vasp/nvidia/default.nix
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@@ -25,7 +25,6 @@ let
(cap: "cc${builtins.replaceStrings ["."] [""] cap}")
cudaCapabilities);
inherit nvhpcArch;
wannier = "${wannier90}/lib/libwannier.a";
};
vasp = version: stdenvNoCC.mkDerivation rec
{
@@ -42,6 +41,7 @@ let
nativeBuildInputs = [ gfortran rsync which ];
MKLROOT = "${mkl}";
HDF5_ROOT = "${hdf5}";
WANNIER90_ROOT = wannier90;
buildPhase = "${buildEnv}/bin/buildEnv ${buildScript}";
installPhase =
''

5
local/pkgs/vasp/nvidia/makefile.include-6.3.1
View File

@@ -97,9 +97,8 @@ INCS += -I$(HDF5_ROOT)/include
# For the VASP-2-Wannier90 interface (optional)
CPP_OPTIONS += -DVASP2WANNIER90
# WANNIER90_ROOT ?= /path/to/your/wannier90/installation
# LLIBS += -L$(WANNIER90_ROOT)/lib -lwannier
LLIBS += @wannier@
WANNIER90_ROOT ?= /path/to/your/wannier90/installation
LLIBS += -L$(WANNIER90_ROOT)/lib -lwannier
# For the fftlib library (hardly any benefit for the OpenACC GPU port, especially in combination with MKL's FFTs)
#CPP_OPTIONS+= -Dsysv

5
local/pkgs/vasp/nvidia/makefile.include-6.4.0
View File

@@ -97,9 +97,8 @@ INCS += -I$(HDF5_ROOT)/include
# For the VASP-2-Wannier90 interface (optional)
CPP_OPTIONS += -DVASP2WANNIER90
# WANNIER90_ROOT ?= /path/to/your/wannier90/installation
# LLIBS += -L$(WANNIER90_ROOT)/lib -lwannier
LLIBS += @wannier@
WANNIER90_ROOT ?= /path/to/your/wannier90/installation
LLIBS += -L$(WANNIER90_ROOT)/lib -lwannier
# For the fftlib library (hardly any benefit for the OpenACC GPU port, especially in combination with MKL's FFTs)
#CPP_OPTIONS+= -Dsysv