Merge branch 'server' into production

local/pkgs/default.nix

@@ -57,9 +57,9 @@ inputs: rec
       hdf5 = inputs.pkgs.hdf5.override { mpiSupport = true; fortranSupport = true; };
     };
     nvidia = inputs.pkgs.callPackage ./vasp/nvidia
-      { inherit lmod nvhpc wannier90 additionalCommands; hdf5 = hdf5-nvhpc; };
+      { inherit lmod nvhpc wannier90 additionalCommands vtst; hdf5 = hdf5-nvhpc; };
     intel = inputs.pkgs.callPackage ./vasp/intel
-      { inherit lmod oneapi wannier90 additionalCommands; hdf5 = hdf5-oneapi; };
+      { inherit lmod oneapi wannier90 additionalCommands vtst; hdf5 = hdf5-oneapi; };
     amd = inputs.pkgs.callPackage ./vasp/amd
       { inherit aocc aocl wannier90 additionalCommands; hdf5 = hdf5-aocc; openmpi = openmpi-aocc; gcc = gcc-pie; };
     wannier90 = inputs.pkgs.callPackage
@@ -73,6 +73,8 @@ inputs: rec
       { configureFlags = prev.configureFlags ++ [ "--enable-default-pie" ];}));
     additionalCommands = let uid = inputs.config.nixos.user.uid.gb; in
       ''[ "$(${inputs.pkgs.coreutils}/bin/id -u)" -eq ${builtins.toString uid} ] && exit 1'';
+    vtst = (inputs.pkgs.callPackage ./vasp/vtst.nix {});
+    vtstscripts = inputs.pkgs.callPackage ./vasp/vtstscripts.nix {};
   };
   # TODO: use other people packaged hpc version
   oneapi = inputs.pkgs.callPackage ./oneapi {};

local/pkgs/vasp/intel/default.nix

@@ -1,7 +1,7 @@
 {
   buildFHSEnv, writeScript, stdenvNoCC, requireFile, substituteAll, symlinkJoin, writeTextDir,
   config, oneapiArch ? config.oneapiArch or "SSE3", additionalCommands ? "",
-  oneapi, gcc, glibc, lmod, rsync, which, wannier90, binutils, hdf5, zlib
+  oneapi, gcc, glibc, lmod, rsync, which, wannier90, binutils, hdf5, zlib, vtst
 }:
 let
   sources = import ../source.nix { inherit requireFile; };
@@ -31,10 +31,14 @@ let
     pname = "vasp-intel";
     inherit version;
     src = sources.${version};
+    patches = [ ../vtst.patch ];
     configurePhase =
     ''
       cp ${include version} makefile.include
+      chmod +w makefile.include
       cp ${../constr_cell_relax.F} src/constr_cell_relax.F
+      cp -r ${vtst version}/* src
+      chmod -R +w src
     '';
     nativeBuildInputs = [ rsync which ];
     HDF5_ROOT = hdf5;

local/pkgs/vasp/nvidia/default.nix

@@ -1,7 +1,7 @@
 {
   buildFHSEnv, writeScript, stdenvNoCC, requireFile, substituteAll, symlinkJoin,
   config, cudaCapabilities ? config.cudaCapabilities, nvhpcArch ? config.nvhpcArch or "px", additionalCommands ? "",
-  nvhpc, lmod, mkl, gfortran, rsync, which, hdf5, wannier90, zlib
+  nvhpc, lmod, mkl, gfortran, rsync, which, hdf5, wannier90, zlib, vtst
 }:
 let
   sources = import ../source.nix { inherit requireFile; };
@@ -31,10 +31,14 @@ let
     pname = "vasp-nvidia";
     inherit version;
     src = sources.${version};
+    patches = [ ../vtst.patch ];
     configurePhase =
     ''
       cp ${include version} makefile.include
+      chmod +w makefile.include
       cp ${../constr_cell_relax.F} src/constr_cell_relax.F
+      cp -r ${vtst version}/* src
+      chmod -R +w src
     '';
     enableParallelBuilding = true;
     buildInputs = [ mkl hdf5 wannier90 ];

local/pkgs/vasp/vtst.nix

@@ -0,0 +1,9 @@
+{ fetchzip, lib }: version:
+  let
+    src = fetchzip
+    {
+      url = "http://theory.cm.utexas.edu/code/vtstcode-199.tgz";
+      sha256 = "06c9f14a90ka3p396q6spr25xwkih4n01nm1qjj9fnvqzxlp9k9y";
+    };
+    shortVersion = builtins.concatStringsSep "." (lib.lists.take 2 (builtins.splitVersion version));
+  in if version == null then src else "${src}/vtstcode${shortVersion}"

local/pkgs/vasp/vtst.patch

@@ -0,0 +1,56 @@
+diff --color -ur /nix/store/wxa9k7aq7yw0b8rrcnvsmi8jq487x1lr-vasp-6.4.0/src/main.F /home/chn/Desktop/vasp/src/main.F
+--- a/src/main.F	1970-01-01 08:00:01.000000000 +0800
++++ b/src/main.F	2024-04-14 11:09:56.920197043 +0800
+@@ -965,7 +965,7 @@
+ ! init all chains (INCAR reader)
+ !-----------------------------------------------------------------------
+       LCHAIN = IMAGES > 0 .AND. .NOT.AFQMC_SET % ACTIVE
+-      IF (LCHAIN) CALL chain_init( T_INFO, IO)
++      CALL chain_init( T_INFO, IO)
+ !-----------------------------------------------------------------------
+ !xml finish copying parameters from INCAR to xml file
+ ! no INCAR reading from here
+@@ -3623,7 +3623,7 @@
+       ENDIF
+ 
+       CALL CHAIN_FORCE(T_INFO%NIONS,DYN%POSION,TOTEN,TIFOR, &
+-           LATT_CUR%A,LATT_CUR%B,IO%IU6)
++           TSIF,LATT_CUR%A,LATT_CUR%B,IO%IU6)
+ 
+       CALL PARALLEL_TEMPERING(NSTEP,T_INFO%NIONS,DYN%POSION,DYN%VEL,TOTEN,TIFOR,DYN%TEBEG,DYN%TEEND, &
+            LATT_CUR%A,LATT_CUR%B,IO%IU6)
+diff --color -ur /nix/store/wxa9k7aq7yw0b8rrcnvsmi8jq487x1lr-vasp-6.4.0/src/makefile /home/chn/Desktop/vasp/src/makefile
+--- a/src/makefile	1970-01-01 08:00:01.000000000 +0800
++++ b/src/makefile	2024-04-14 11:12:29.534219679 +0800
+@@ -14,7 +14,7 @@
+ OFLAG=$(OFLAG_2)
+ OFLAG_IN=$(OFLAG)
+ 
+-LIB=lib parser
++LIB=lib parser pyamff_fortran
+ LLIB=-Llib -ldmy -Lparser -lparser
+ 
+ SRCDIR=../../src
+@@ -146,7 +146,7 @@
+ 	$(MAKE) -C $@ -j1
+ #	$(MAKE) -C $@
+ 
+-dependencies: sources
++dependencies: sources libs
+ 	$(MAKE) depend
+ 
+ depend: $(F90SRC)
+diff --color -ur /nix/store/wxa9k7aq7yw0b8rrcnvsmi8jq487x1lr-vasp-6.4.0/src/.objects /home/chn/Desktop/vasp/src/.objects
+--- a/src/.objects	1970-01-01 08:00:01.000000000 +0800
++++ b/src/.objects	2024-04-14 11:10:56.879417040 +0800
+@@ -122,6 +122,10 @@
+ 	dos.o \
+ 	elf.o \
+ 	hamil_rot.o \
++	bfgs.o dynmat.o instanton.o lbfgs.o sd.o cg.o dimer.o bbm.o \
++	fire.o lanczos.o neb.o qm.o \
++	pyamff_fortran/*.o ml_pyamff.o \
++	opt.o \
+ 	chain.o \
+ 	dyna.o \
+ 	fileio.o \

local/pkgs/vasp/vtstscripts.nix

@@ -0,0 +1,24 @@
+{ fetchzip, stdenv, autoPatchelfHook, perl, writeScriptBin }:
+  let vtstscript-unwrapped = stdenv.mkDerivation
+  {
+    name = "vtstscript-unwrapped";
+    src = fetchzip
+    {
+      url = "http://theory.cm.utexas.edu/code/vtstscripts.tgz";
+      sha256 = "04476wgxvja15jijh9dxbzwy4mdrdqnd93s66jsm26rf73caj7lr";
+    };
+    buildInputs = [ autoPatchelfHook perl ];
+    installPhase =
+    ''
+      mkdir -p $out/lib/vtstscripts
+      cp -r * $out/lib/vtstscripts
+      patchShebangs $out/lib/vtstscripts
+    '';
+  };
+  in writeScriptBin "vtstscripts"
+  ''
+    # add vtstscript-unwrapped in PERL5LIB
+    export PERL5LIB=${vtstscript-unwrapped}/lib/vtstscripts''${PERL5LIB:+:$PERL5LIB}
+    export PATH=${vtstscript-unwrapped}/lib/vtstscripts''${PATH:+:$PATH}
+    exec "$@"
+  ''

modules/packages/vasp.nix

@@ -2,8 +2,10 @@ inputs:
 {
   config = inputs.lib.mkIf (builtins.elem "workstation" inputs.config.nixos.packages._packageSets)
   {
-    nixos.packages._packages = builtins.concatLists (builtins.map
-      (compiler: builtins.map (version: inputs.pkgs.localPackages.vasp.${compiler}.${version}) [ "6.3.1" "6.4.0" ])
-      [ "amd" "gnu" "gnu-mkl" "intel" "nvidia" ]);
+    nixos.packages._packages =
+      (builtins.concatLists (builtins.map
+        (compiler: builtins.map (version: inputs.pkgs.localPackages.vasp.${compiler}.${version}) [ "6.4.0" ])
+        [ "intel" "nvidia" ]))
+      ++ [ inputs.pkgs.localPackages.vasp.vtstscripts ];
   };
 }