Commit f9f2ed35 authored by Valentin Reis's avatar Valentin Reis
Browse files

adding assets, bumping dhrun

parent 17f73e9d
Pipeline #6410 failed with stages
in 3 minutes and 24 seconds
Wed Apr 17 17:52:09 2019 chacal argo_nodeos_config[pid:19817]|INFO: [user:0] Normal termination
...@@ -4,7 +4,7 @@ in let message = "HelloWorld" ...@@ -4,7 +4,7 @@ in let message = "HelloWorld"
in let cn = "testContainer" in let cn = "testContainer"
in let basicManifest = lib.argopkgsManifestDirPath ++ "basic.json" in let basicManifest = lib.manifestDir ++ "basic.json"
in let argIfTest = in let argIfTest =
λ(isTest : Bool) λ(isTest : Bool)
...@@ -13,7 +13,7 @@ in let argIfTest = ...@@ -13,7 +13,7 @@ in let argIfTest =
, timeout = , timeout =
if isTest if isTest
then [ 60 ] : Optional Natural then [ 600 ] : Optional Natural
else [] : Optional Natural else [] : Optional Natural
} }
...@@ -53,8 +53,9 @@ in let apps = ...@@ -53,8 +53,9 @@ in let apps =
"mpiexec" "mpiexec"
[ "-n", if isTest then "2" else "24", "openmc" ] [ "-n", if isTest then "2" else "24", "openmc" ]
⫽ argIfTest isTest ⫽ argIfTest isTest
⫽ { passvars = [ "OPENMC_CROSS_SECTIONS" ] }
) )
⫽ { pre = [ "cp -r \$OPENMC_PWD/* ." ] } ⫽ { pre = [ "cp -r " ++ lib.openmcDir ++ " ." ] }
, amg = , amg =
λ(isTest : Bool) λ(isTest : Bool)
→ lib.progressAppTest → lib.progressAppTest
...@@ -132,13 +133,13 @@ in { hello = ...@@ -132,13 +133,13 @@ in { hello =
] ]
, power = , power =
lib.appTest lib.appTest
( lib.emptyFilterTestArgs "power" ( lib.emptyFilterTestArgs "power" "sleep"
⫽ { timeout = [ 60 ] : Optional Natural } ⫽ { timeout = [ 60 ] : Optional Natural, args = [ "15" ] }
) )
, performance = , performance =
lib.appTest lib.appTest
( lib.emptyFilterTestArgs "performance" ( lib.emptyFilterTestArgs "performance" "sleep"
⫽ { timeout = [ 60 ] : Optional Natural } ⫽ { timeout = [ 60 ] : Optional Natural, args = [ "15" ] }
) )
, stream = , stream =
apps.stream True apps.stream True
......
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# 3d Lennard-Jones melt
variable x index 1
variable y index 1
variable z index 1
variable t index 100
variable xx equal 20*$x
variable yy equal 20*$y
variable zz equal 20*$z
units lj
atom_style atomic
lattice fcc 0.8442
region box block 0 ${xx} 0 ${yy} 0 ${zz}
create_box 1 box
create_atoms 1 box
mass 1 1.0
velocity all create 1.44 87287 loop geom
pair_style lj/cut 2.5
pair_coeff 1 1 1.0 1.0 2.5
neighbor 0.3 bin
neigh_modify delay 0 every 20 check no
fix 1 all nve
thermo 100
run $t
# 3d Lennard-Jones melt
variable x index 1
variable y index 1
variable z index 1
variable xx equal 20*$x
variable yy equal 20*$y
variable zz equal 20*$z
units lj
atom_style atomic
lattice fcc 0.8442
region box block 0 ${xx} 0 ${yy} 0 ${zz}
create_box 1 box
create_atoms 1 box
mass 1 1.0
velocity all create 1.44 87287 loop geom
pair_style lj/cut 2.5
pair_coeff 1 1 1.0 1.0 2.5
neighbor 0.3 bin
neigh_modify delay 0 every 20 check no
fix 1 all nve
thermo 100
run 100000
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<?xml version='1.0' encoding='utf-8'?>
<plots>
<plot basis="xy" color_by="cell" filename="plot" id="13" type="slice">
<origin>-7.56439 6.0891e-05 82.0</origin>
<width>1.65 1.44</width>
<pixels>1000 872</pixels>
<background>0 0 0</background>
</plot>
</plots>
<?xml version='1.0' encoding='utf-8'?>
<settings>
<run_mode>eigenvalue</run_mode>
<particles>100</particles>
<batches>60</batches>
<inactive>1</inactive>
<source strength="1.0">
<space type="fission">
<parameters>-10.751819999999999 -10.751819999999999 36.007 10.751819999999999 10.751819999999999 236.0066</parameters>
</space>
</source>
<output>
<summary>false</summary>
</output>
</settings>
<?xml version='1.0' encoding='utf-8'?>
<tallies>
<filter id="1" type="material">
<bins>16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279</bins>
</filter>
<tally id="1" name="flux tally">
<filters>1</filters>
<scores>flux</scores>
</tally>
</tallies>
<?xml version="1.0"?>
<simulation>
<project id="H2O" series="1">
<application name="qmcapp" role="molecu" class="serial" version="0.2">
Simple Example of moleculear H2O
</application>
</project>
<particleset name="e">
<group name="u" size="4">
<parameter name="charge">-1</parameter>
<attrib name="position" datatype="posArray">
2.9151687332e-01 -6.5123272502e-01 -1.2188463918e-01
5.8423636048e-01 4.2730406357e-01 -4.5964306231e-03
3.5228575807e-01 -3.5027014639e-01 5.2644808295e-01
-5.1686250912e-01 -1.6648002292e+00 6.5837023441e-01
</attrib>
</group>
<group name="d" size="4">
<parameter name="charge">-1</parameter>
<attrib name="position" datatype="posArray">
3.1443445436e-01 6.5068682609e-01 -4.0983449009e-02
-3.8686061749e-01 -9.3744432997e-02 -6.0456005388e-01
2.4978241724e-02 -3.2862514649e-02 -7.2266047173e-01
-4.0352404772e-01 1.1927734805e+00 5.5610824921e-01
</attrib>
</group>
</particleset>
<particleset name="ion0" size="3">
<group name="O">
<parameter name="charge">6</parameter>
<parameter name="valence">4</parameter>
<parameter name="atomicnumber">8</parameter>
</group>
<group name="H">
<parameter name="charge">1</parameter>
<parameter name="valence">1</parameter>
<parameter name="atomicnumber">1</parameter>
</group>
<attrib name="position" datatype="posArray">
0.0000000000e+00 0.0000000000e+00 0.0000000000e+00
0.0000000000e+00 -1.4308249289e+00 1.1078707576e+00
0.0000000000e+00 1.4308249289e+00 1.1078707576e+00
</attrib>
<attrib name="ionid" datatype="stringArray">
O H H
</attrib>
</particleset>
<include href="H2O.HF.wfs.xml"/>
<!-- Hamiltonian -->
<hamiltonian name="h0" type="generic" target="e">
<pairpot name="ElecElec" type="coulomb" source="e" target="e"/>
<pairpot name="ELEMENT-ECP" type="pseudo" source="ion0" target="e" format="xml" wavefunction="psi0" >
<pseudo elementType="O" format="xml" href="O.BFD.xml" />
<pseudo elementType="H" format="xml" href="H.BFD.xml" />
</pairpot>
<constant name="IonIon" type="coulomb" source="ion0" target="ion0"/>
</hamiltonian>
<init source="ion0" target="e"/>
<qmc method="vmc" move="pbyp" gpu="yes">
<estimator name="LocalEnergy" hdf5="no"/>
<parameter name="walkers"> 1 </parameter>
<parameter name="samplesperthread"> 64 </parameter>
<parameter name="stepsbetweensamples"> 1 </parameter>
<parameter name="substeps"> 5 </parameter>
<parameter name="warmupSteps"> 100 </parameter>
<parameter name="blocks"> 1 </parameter>
<parameter name="timestep"> 0.3 </parameter>
<parameter name="usedrift"> no </parameter>
</qmc>
<qmc method="dmc" move="pbyp" checkpoint="-1" gpu="yes">
<estimator name="LocalEnergy" hdf5="no"/>
<parameter name="minimumtargetwalkers"> 128 </parameter>
<parameter name="reconfiguration"> no </parameter>
<parameter name="warmupSteps"> 100 </parameter>
<parameter name="timestep"> 0.005 </parameter>
<parameter name="steps"> 10 </parameter>
<parameter name="blocks"> 200 </parameter>
<parameter name="nonlocalmoves"> yes </parameter>
</qmc>
</simulation>
let values = ./../../dhrun/resources/package.dh let values =
https://xgitlab.cels.anl.gov/argo/dhrun/raw/master/resources/package.dh
in let types = ./../../dhrun/resources/types.dh in let types =
https://xgitlab.cels.anl.gov/argo/dhrun/raw/master/resources/types.dh
in let argopkgsManifestDirPath = in let dataDir = "./"
"/home/fre/workspace/argopkgs/dhrun/manifests/"
in let qmcPackDir = "toto" in let manifestDir = dataDir ++ "manifests/"
in let lammpsDir = "toto" in let assetDir = dataDir ++ "assets/"
in let openmcDir = assetDir ++ "openmc/"
in let lammpsDir = assetDir
in let qmcPackDir = assetDir
in let basicCommand = in let basicCommand =
λ(args : { name : Text, outprefix : Text, outwants : List Text }) λ(args : { name : Text, outprefix : Text, outwants : List Text })
...@@ -52,6 +59,8 @@ in let MakeBaseArgs = ...@@ -52,6 +59,8 @@ in let MakeBaseArgs =
List Text List Text
, vars : , vars :
List types.EnvVar List types.EnvVar
, passvars :
List Text
, timeout : , timeout :
Optional Natural Optional Natural
} }
...@@ -74,6 +83,8 @@ in let emptyMakeBaseArgs = ...@@ -74,6 +83,8 @@ in let emptyMakeBaseArgs =
[] : List Text [] : List Text
, vars = , vars =
values.emptyVars values.emptyVars
, passvars =
[] : List Text
} }
in let addVerbose = λ(v : Bool) → if v then [ "--verbose" ] else [] : List Text in let addVerbose = λ(v : Bool) → if v then [ "--verbose" ] else [] : List Text
...@@ -99,30 +110,33 @@ in let makeBase = ...@@ -99,30 +110,33 @@ in let makeBase =
} }
] ]
} }
, basicCommand , let b =
{ name = basicCommand
"cmd" { name =
, outprefix = "cmd"
"cmdrun" , outprefix =
, outwants = "cmdrun"
args.cmdwants , outwants =
} args.cmdwants
⫽ { args = }
[ "run"
, "-u" in b
, args.containerName ⫽ { args =
, args.manifest [ "run"
, args.cmd , "-u"
] , args.containerName
# args.args , args.manifest
, passvars = , args.cmd
[ "PATH" ] ]
, timeout = # args.args
args.timeout , passvars =
} b.passvars # args.passvars
, timeout =
args.timeout
}
] ]
, verbosity = , verbose =
values.Normal True
, workdir = , workdir =
"./_dhrun_out" "./_dhrun_out"
, pre = , pre =
...@@ -143,11 +157,13 @@ in let FilterTestArgs = ...@@ -143,11 +157,13 @@ in let FilterTestArgs =
{ filter : { filter :
Text Text
, cmd : , cmd :
OptionalSleep Text
, args : , args :
List Text List Text
, vars : , vars :
List types.EnvVar List types.EnvVar
, passvars :
List Text
, isTest : , isTest :
Bool Bool
, timeout : , timeout :
...@@ -156,50 +172,44 @@ in let FilterTestArgs = ...@@ -156,50 +172,44 @@ in let FilterTestArgs =
in let emptyFilterTestArgs = in let emptyFilterTestArgs =
λ(filter : Text) λ(filter : Text)
→ { filter = → λ(cmd : Text)
→ { cmd =
cmd
, filter =
filter filter
, cmd =
< Sleep = {=} | Cmd : Text >
, args = , args =
[] : List Text [] : List Text
, vars = , vars =
values.emptyVars values.emptyVars
, passvars =
[] : List Text
, isTest = , isTest =
False False
, timeout = , timeout =
[] : Optional Natural [] : Optional Natural
} }
in let sleepArgs =
λ(l : List Text)
→ if Natural/isZero (List/length Text l) then [ "15" ] else l
in let sleep =
λ(x : OptionalSleep)
→ let handlers =
{ Sleep = λ(_ : {}) → "cmd", Cmd = λ(b : Text) → b }
in merge handlers x
in let appTest = in let appTest =
λ(args : FilterTestArgs) λ(args : FilterTestArgs)
→ let cn = "testContainer" → let cn = "testContainer"
in makeExtended in makeExtended
{ manifest = { manifest =
argopkgsManifestDirPath ++ "perfwrap.json" manifestDir ++ "perfwrap.json"
, containerName = , containerName =
cn cn
, cmd = , cmd =
sleep args.cmd args.cmd
, args = , args =
sleepArgs args.args args.args
, verbose = , verbose =
True True
, cmdwants = , cmdwants =
[] : List Text [] : List Text
, vars = , vars =
args.vars args.vars
, passvars =
args.passvars
, timeout = , timeout =
args.timeout args.timeout
} }
...@@ -238,6 +248,8 @@ in let ProgressAppTestArg = ...@@ -238,6 +248,8 @@ in let ProgressAppTestArg =
List Text List Text
, vars : , vars :
List types.EnvVar List types.EnvVar
, passvars :
List Text
, isTest : , isTest :
Bool Bool
, timeout : , timeout :
...@@ -253,6 +265,8 @@ in let emptyProgressAppTestArg = ...@@ -253,6 +265,8 @@ in let emptyProgressAppTestArg =
args args
, vars = , vars =
[] : List types.EnvVar [] : List types.EnvVar
, passvars =
[] : List Text
, isTest = , isTest =
False False
, timeout = , timeout =
...@@ -263,15 +277,15 @@ in let emptyProgressAppTestArg = ...@@ -263,15 +277,15 @@ in let emptyProgressAppTestArg =
in let progressAppTest = in let progressAppTest =
λ(args : ProgressAppTestArg) λ(args : ProgressAppTestArg)
→ appTest → appTest
( emptyFilterTestArgs "progress" ( emptyFilterTestArgs "progress" args.cmd
⫽ { cmd = ⫽ { args =
< Cmd = args.cmd | Sleep : {} >
, args =
args.args args.args
, vars = , vars =
args.vars args.vars
, passvars =
args.passvars
, isTest = , isTest =
False True
, timeout = , timeout =
args.timeout args.timeout
} }
...@@ -293,10 +307,12 @@ in { values = ...@@ -293,10 +307,12 @@ in { values =
emptyFilterTestArgs emptyFilterTestArgs
, qmcPackDir = , qmcPackDir =
qmcPackDir qmcPackDir
, openmcDir =
openmcDir
, lammpsDir = , lammpsDir =
lammpsDir lammpsDir
, argopkgsManifestDirPath = , manifestDir =
argopkgsManifestDirPath manifestDir
, emptyProgressAppTestArg = , emptyProgressAppTestArg =
emptyProgressAppTestArg emptyProgressAppTestArg
} }
let all = ../all-tests.dh in all.hello let all = ../all-tests.dh in all.listen
...@@ -25,8 +25,7 @@ ...@@ -25,8 +25,7 @@
, stream-src ? fetched stream/pin.json , stream-src ? fetched stream/pin.json
, lammps-src ? fetched lammps/pin.json , lammps-src ? fetched lammps/pin.json
, #source overrides: tooling #source overrides: tooling
argotk-src ? builtins.fetchGit {inherit (fetched argotk/pin.json) url rev;}
, repoquality-src ? builtins.fetchGit {inherit (fetched repoquality/pin.json) url rev;} , repoquality-src ? builtins.fetchGit {inherit (fetched repoquality/pin.json) url rev;}
, dhrun-src ? builtins.fetchGit {inherit (fetched dhrun/pin.json) url rev;} , dhrun-src ? builtins.fetchGit {inherit (fetched dhrun/pin.json) url rev;}
, powerplots-src ? builtins.fetchGit {inherit (fetched powerplots/pin.json) url rev;} , powerplots-src ? builtins.fetchGit {inherit (fetched powerplots/pin.json) url rev;}
...@@ -112,8 +111,6 @@ let ...@@ -112,8 +111,6 @@ let
panhandle = (self.callCabal2nix "panhandle" (builtins.fetchGit { panhandle = (self.callCabal2nix "panhandle" (builtins.fetchGit {
inherit (panhandle-src) url rev; })) {}; inherit (panhandle-src) url rev; })) {};
inline-r = dontCheck super.inline-r; inline-r = dontCheck super.inline-r;
#argo tools
argotk = (self.callCabal2nix "argotk" argotk-src ) {};
argonix = (self.callCabal2nix "argonix" argonix-src ) {}; argonix = (self.callCabal2nix "argonix" argonix-src ) {};
repoquality = (self.callCabal2nix "repoquality" repoquality-src ) {}; repoquality = (self.callCabal2nix "repoquality" repoquality-src ) {};
dhrun = (self.callCabal2nix "dhrun" dhrun-src ) {}; dhrun = (self.callCabal2nix "dhrun" dhrun-src ) {};
...@@ -123,20 +120,12 @@ let ...@@ -123,20 +120,12 @@ let
}; };
# re-export from hpkgs and add non-haskell build rule specialization # re-export from hpkgs and add non-haskell build rule specialization
inherit (haskellPackages) repoquality dhrun; inherit (haskellPackages) repoquality;
argotk = haskellPackages.argotk.overrideAttrs (old:{ dhrun = haskellPackages.dhrun.overrideAttrs (old:{
buildInputs=old.buildInputs ++ [pkgs.hwloc];
installPhase = old.installPhase + '' installPhase = old.installPhase + ''
mkdir $out/share/ mkdir -p $out/share/
ARGOTK_SHARE=share $out/bin/argotk --bash-completion-script argotk > $out/share/argotk.sh cp -r resources $out/share/
cp -r share/* $out/share/
substituteInPlace $out/share/simple-H2O.xml --replace \
H2O.HF.wfs.xml $out/share/H2O.HF.wfs.xml
substituteInPlace $out/share/simple-H2O.xml --replace \
O.BFD.xml $out/share/O.BFD.xml
substituteInPlace $out/share/simple-H2O.xml --replace \
H.BFD.xml $out/share/H.BFD.xml
''; '';
}); });
...@@ -187,9 +176,8 @@ let ...@@ -187,9 +176,8 @@ let
name = "testEnv"; name = "testEnv";
buildInputs = [ buildInputs = [
# argotk runs mpiexec: # tooling may run mpiexec or hwloc:
pkgs.mpich2