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Commit df54d2c7 authored by speckhard's avatar speckhard
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Cleaned up test data, added wien2k.

parent fade214f
Pipeline #43283 failed with stages
in 17 minutes and 34 seconds
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.gitignore
View file @ df54d2c7
......@@ -11,7 +11,7 @@ __pycache__
.coverage
try.http
project/
test_*
test_*/
local/
target/
*.swp
......
.gitlab-ci.yml
View file @ df54d2c7
......@@ -17,13 +17,16 @@ stages:
- deploy
variables:
TEST_IMAGE: gitlab-registry.mpcdf.mpg.de/nomad-lab/nomad-fair:test
TEST_IMAGE: gitlab-registry.mpcdf.mpg.de/nomad-lab/nomad-fair:${CI_COMMIT_REF_NAME}
RELEASE_IMAGE: gitlab-registry.mpcdf.mpg.de/nomad-lab/nomad-fair:latest
FRONTEND_TEST_IMAGE: gitlab-registry.mpcdf.mpg.de/nomad-lab/nomad-fair/frontend:test
FRONTEND_TEST_IMAGE: gitlab-registry.mpcdf.mpg.de/nomad-lab/nomad-fair/frontend:${CI_COMMIT_REF_NAME}
FRONTEND_RELEASE_IMAGE: gitlab-registry.mpcdf.mpg.de/nomad-lab/nomad-fair/frontend:latest
RAWAPI_TEST_IMAGE: gitlab-registry.mpcdf.mpg.de/nomad-lab/nomad-fair/rawapi:test
RAWAPI_TEST_IMAGE: gitlab-registry.mpcdf.mpg.de/nomad-lab/nomad-fair/rawapi:${CI_COMMIT_REF_NAME}
RAWAPI_RELEASE_IMAGE: gitlab-registry.mpcdf.mpg.de/nomad-lab/nomad-fair/rawapi:latest
KUBECONFIG: /etc/deploy/config
STAGING_NAMESPACE: nomad-fairdi
build:
stage: build
script:
......@@ -53,8 +56,8 @@ buildrawapi:
- docker login -u gitlab-ci-token -p $CI_BUILD_TOKEN gitlab-registry.mpcdf.mpg.de
- docker build -t $RAWAPI_TEST_IMAGE -f rawapi.Dockerfile .
- docker push $RAWAPI_TEST_IMAGE
except:
- /^dev-.*$/
only:
- rawapi
linting:
......@@ -160,22 +163,8 @@ release_rawapi:
- docker pull $RAWAPI_TEST_IMAGE
- docker tag $RAWAPI_TEST_IMAGE $RAWAPI_RELEASE_IMAGE
- docker push $RAWAPI_RELEASE_IMAGE
except:
- /^dev-.*$/
when: manual
deploy:
stage: deploy
script:
- docker login -u gitlab-ci-token -p $CI_BUILD_TOKEN gitlab-registry.mpcdf.mpg.de
- cd ops/docker-compose/nomad
# secret .env file is stored on the "production" machine and is bind mounted into the
# runner container at /nomad/config/.env
- cp /nomad/config/.env .
- docker-compose -f docker-compose.yml -f docker-compose.prod.yml build
- docker-compose -f docker-compose.yml -f docker-compose.prod.yml up --no-deps -d api worker gui
except:
- /^dev-.*$/
only:
- rawapi
when: manual
deploy_rawapi:
......@@ -187,6 +176,41 @@ deploy_rawapi:
# runner container at /nomad/config/.env
- cp /nomad/config/.rawapi_env .env
- docker-compose -f docker-compose.yml -f docker-compose.prod.yml up -d
only:
- rawapi
when: manual
deploy:
stage: deploy
image: dtzar/helm-kubectl
before_script:
- mkdir -p /etc/deploy
# kube_config is a CI/CD variable set in GitLab GUI
- echo $CI_KUBE_CONFIG | base64 -d > /etc/deploy/config
- helm init --client-only
- helm repo add stable https://kubernetes-charts.storage.googleapis.com/
- helm repo add incubator https://kubernetes-charts-incubator.storage.googleapis.com/
- helm repo update
script:
- cd ops/helm/nomad
- export KUBECONFIG=/etc/deploy/config
- helm dep build
- export NOMAD_VERSION="$(grep "version" Chart.yaml | cut -d" " -f2)"
- export NUMERIC_VERSION="$(echo ${NOMAD_VERSION} | cut -d"." -f1-2)"
- export RELEASE_NAME="nomad-v${NOMAD_VERSION//./-}"
- export DEPLOYS=$(helm ls | grep $RELEASE_NAME | wc -l)
- export EXTERNAL_PATH="/fairdi/nomad/v${NOMAD_VERSION}"
- export DBNAME="fairdi_nomad_v${NOMAD_VERSION//./_}"
- export FILES_PATH="/scratch/nomad-fair/fs/nomad_v${NOMAD_VERSION}"
- if [ ${DEPLOYS} -eq 0 ]; then
helm install --name=${RELEASE_NAME} . --namespace=${STAGING_NAMESPACE}
--set proxy.nodePort="300${NUMERIC_VERSION//./}"
--set proxy.external.path=${EXTERNAL_PATH}
--set dbname=${DBNAME}
--set volumes.files=${FILES_PATH};
else
helm upgrade ${RELEASE_NAME} . --namespace=${STAGING_NAMESPACE} --recreate-pods;
fi
except:
- /^dev-.*$/
when: manual
.vscode/launch.json
View file @ df54d2c7
......@@ -57,6 +57,26 @@
"-sv", "tests/test_normalizing.py::test_normalizer[parsers/crystal-tests/data/parsers/crystal/si.out]"
]
},
{
"name": "Python: cp2k normalizer test",
"type": "python",
"request": "launch",
"cwd": "${workspaceFolder}",
"program": "${workspaceFolder}/.pyenv/bin/pytest",
"args": [
"-sv", "tests/test_normalizing.py::test_normalizer[parsers/cp2k-tests/data/parsers/cp2k/si_bulk8.out]"
]
},
{
"name": "Python: cpmd normalizer test",
"type": "python",
"request": "launch",
"cwd": "${workspaceFolder}",
"program": "${workspaceFolder}/.pyenv/bin/pytest",
"args": [
"-sv", "tests/test_normalizing.py::test_normalizer[parsers/cpmd-tests/data/parsers/cpmd/geo_output.out]"
]
},
{
"name": "Python: wien2k normalizer test",
"type": "python",
......@@ -68,6 +88,16 @@
]
},
{
"name": "Python: test_parsing match test",
"type": "python",
"request": "launch",
"cwd": "${workspaceFolder}",
"program": "${workspaceFolder}/.pyenv/bin/pytest",
"args": [
"-sv", "tests/test_parsing.py::test_match"
]
},
{
"name": "Python: nwchem normalizer test h2o sp test",
"type": "python",
......@@ -78,6 +108,16 @@
"-sv", "tests/test_normalizing.py::test_normalizer[parsers/nwchem-tests/data/parsers/nwchem/sp_output.out]"
]
},
{
"name": "Python: Vasp XML test",
"type": "python",
"request": "launch",
"cwd": "${workspaceFolder}",
"program": "${workspaceFolder}/.pyenv/bin/pytest",
"args": [
"-sv", "tests/test_normalizing.py::test_normalizer[parsers/vasp-tests/data/parsers/vasp/vasp.xml]"
]
},
{
"name": "Python: Current File",
"type": "python",
......
Dockerfile
View file @ df54d2c7
......@@ -71,13 +71,10 @@ COPY --from=build /install/.dependencies/nomad-meta-info /app/.dependencies/noma
COPY --from=build /install/docs/.build /app/docs/.build
RUN mkdir -p /app/.volumes/fs
RUN mkdir -p /nomad
RUN useradd -ms /bin/bash nomad
RUN chown -R nomad /app
RUN chown -R nomad /nomad
USER nomad
VOLUME /app/.volumes/fs
VOLUME /nomad
EXPOSE 8000
nomad/dependencies.py
View file @ df54d2c7
......@@ -212,7 +212,7 @@ dependencies = [
PythonGit(
name='parsers/wien2k',
git_url='https://gitlab.mpcdf.mpg.de/nomad-lab/parser-wien2k',
git_branch='master')
git_branch='nomad-fair')
]
......
nomad/normalizing/system.py
View file @ df54d2c7
......@@ -33,6 +33,7 @@ class SystemNormalizer(SystemBasedNormalizer):
@staticmethod
def atom_label_to_num(atom_label):
# Take first three characters and make first letter capitalized.
atom_label = atom_label[:3].title()
for symbol_length in reversed(range(1, 4)):
......@@ -79,7 +80,6 @@ class SystemNormalizer(SystemBasedNormalizer):
# Return w/out symmetry analysis since we don't have a sim_cell.
return None
self.pbc = section_system.get('configuration_periodic_dimensions', None)
# If no pbc is found assume there is no periodicity.
if self.pbc is None:
......@@ -87,7 +87,6 @@ class SystemNormalizer(SystemBasedNormalizer):
# The pbc should be defined as a single-dimensional list.
if len(np.asarray(self.pbc).shape) == 2:
self.pbc = self.pbc[0, :]
# Build an ASE atoms object to feed into Matid.
try:
self.atoms = ase.Atoms(
......@@ -105,6 +104,8 @@ class SystemNormalizer(SystemBasedNormalizer):
# Classify the material's system type.
self.system_type_classification()
# Analyze the symmetry of the material.
# TODO: @dansp, should we run the symmetry analysis on materials that have
# pbc = false, false, false?
self.symmetry_analysis()
def system_analysis(self) -> None:
......
nomad/parsing/__init__.py
View file @ df54d2c7
......@@ -116,19 +116,22 @@ parsers = [
r'\s*\*\s{10,}public \: (?P<minorVersion>[\d\.]+) \- .*\*'
)
),
# The main contents regex of CPMD was causing a catostrophic backtracking issue
# when searching through the first 500 bytes of main files. We decided
# to use only a portion of the regex to avoid that issue.
LegacyParser(
python_git=dependencies['parsers/cpmd'],
parser_class_name='cpmdparser.CPMDParser',
main_file_re=r'^.*\.out$',
main_contents_re=(
r'\s* \*\*\*\*\*\* \*\*\*\*\*\* \*\*\*\* \*\*\*\* \*\*\*\*\*\*\s*'
r'\s* \*\*\*\*\*\*\* \*\*\*\*\*\*\* \*\*\*\*\*\*\*\*\*\* \*\*\*\*\*\*\*\s*'
r'\s* \*\*\* \*\* \*\*\* \*\* \*\*\*\* \*\* \*\* \*\*\*\s*'
r'\s* \*\* \*\* \*\*\* \*\* \*\* \*\* \*\* \*\*\s*'
r'\s* \*\* \*\*\*\*\*\*\* \*\* \*\* \*\* \*\*\s*'
r'\s* \*\*\* \*\*\*\*\*\* \*\* \*\* \*\* \*\*\*\s*'
r'\s* \*\*\*\*\*\*\* \*\* \*\* \*\* \*\*\*\*\*\*\*\s*'
r'\s* \*\*\*\*\*\* \*\* \*\* \*\* \*\*\*\*\*\*\s*'
# r'\s+\*\*\*\*\*\* \*\*\*\*\*\* \*\*\*\* \*\*\*\* \*\*\*\*\*\*\s*'
# r'\s+\*\*\*\*\*\*\* \*\*\*\*\*\*\* \*\*\*\*\*\*\*\*\*\* \*\*\*\*\*\*\*\s+'
r'\*\*\* \*\* \*\*\* \*\* \*\*\*\* \*\* \*\* \*\*\*'
# r'\s+\*\* \*\* \*\*\* \*\* \*\* \*\* \*\* \*\*\s+'
# r'\s+\*\* \*\*\*\*\*\*\* \*\* \*\* \*\* \*\*\s+'
# r'\s+\*\*\* \*\*\*\*\*\* \*\* \*\* \*\* \*\*\*\s+'
# r'\s+\*\*\*\*\*\*\* \*\* \*\* \*\* \*\*\*\*\*\*\*\s+'
# r'\s+\*\*\*\*\*\* \*\* \*\* \*\* \*\*\*\*\*\*\s+'
)
),
LegacyParser(
......@@ -136,11 +139,11 @@ parsers = [
parser_class_name='nwchemparser.NWChemParser',
main_file_re=r'^.*\.out$',
main_contents_re=(
r' Northwest Computational Chemistry Package \(NWChem\) \d+\.\d+'
r' ------------------------------------------------------'
r' Environmental Molecular Sciences Laboratory'
r' Pacific Northwest National Laboratory'
r' Richland, WA 99352'
r'\s+Northwest Computational Chemistry Package \(NWChem\) \d+\.\d+'
r'\s+------------------------------------------------------'
r'\s+Environmental Molecular Sciences Laboratory'
r'\s+Pacific Northwest National Laboratory'
r'\s+Richland, WA 99352'
)
),
LegacyParser(
......
nomad/parsing/parser.py
View file @ df54d2c7
......@@ -83,12 +83,18 @@ class LegacyParser(Parser):
self._main_contents_re = re.compile(main_contents_re)
def is_mainfile(self, filename: str, open: Callable[[str], IO[Any]]) -> bool:
# Number of bytes to read at top of file. We might have to change this
# in the future since there is variable size information at the top of the
# file for instance for crystal parser.
num_bytes = 2000
if self._main_file_re.match(filename):
file = None
try:
file = open(filename)
contents = file.read(500)
return self._main_contents_re.match(contents) is not None
contents = file.read(num_bytes)
fake_var = self._main_contents_re.search(contents) is not None
return fake_var
finally:
if file:
file.close()
......
test_file_name.json 0 → 100644
View file @ df54d2c7
This diff is collapsed.
tests/data/parsers/cpmd/input.inp
View file @ df54d2c7
......@@ -10,7 +10,7 @@ geometry optimization
CONVERGENCE GEOMETRY
1.0d-4
&END
&SYSTEM
SYMMETRY
1
......@@ -19,11 +19,11 @@ geometry optimization
8.00 1.0 1.0 0.0 0.0 0.0
CUTOFF
70.0
&END
&END
&DFT
FUNCTIONAL LDA
&END
&END
&ATOMS
*H_MT_LDA.psp
......@@ -31,5 +31,5 @@ geometry optimization
2
4.371 4.000 4.000
3.629 4.000 4.000
&END
&END
tests/data/parsers/cpmd/md_output.out deleted 100644 → 0
View file @ fade214f
This diff is collapsed.
tests/data/parsers/cpmd/output.out deleted 100644 → 0
View file @ fade214f
This diff is collapsed.
tests/data/parsers/cpmd/sg_output.out deleted 100644 → 0
View file @ fade214f
cp_groups: we are using a 1 x 1 grid (groups x nprocs).
PROGRAM CPMD STARTED AT: 2016-07-04 14:05:06.851
SETCNST| USING: CODATA 2006 UNITS
****** ****** **** **** ******
******* ******* ********** *******
*** ** *** ** **** ** ** ***
** ** *** ** ** ** ** **
** ******* ** ** ** **
*** ****** ** ** ** ***
******* ** ** ** *******
****** ** ** ** ******
VERSION 4.1-rUnversioned directory
COPYRIGHT
IBM RESEARCH DIVISION
MPI FESTKOERPERFORSCHUNG STUTTGART
The CPMD consortium
Home Page: http://www.cpmd.org
Mailing List: cpmd-list@cpmd.org
E-mail: cpmd@cpmd.org
*** Jun 22 2016 -- 12:41:05 ***
THE INPUT FILE IS: input.inp
THIS JOB RUNS ON: lenovo700
THE CURRENT DIRECTORY IS:
/home/lauri/Dropbox/nomad-dev/nomad-lab-base/parsers/cpmd/test/unittests/cpmd_4.1/h2
THE TEMPORARY DIRECTORY IS:
/home/lauri/Dropbox/nomad-dev/nomad-lab-base/parsers/cpmd/test/unittests/cpmd_4.1/h2
THE PROCESS ID IS: 32589
THE JOB WAS SUBMITTED BY: lauri
******************************************************************************
* INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO *
******************************************************************************
* isolated hydrogen molecule. *
* single point calculation. *
******************************************************************************
SINGLE POINT DENSITY OPTIMIZATION
USING SEED 123456 TO INIT. PSEUDO RANDOM NUMBER GEN.
PATH TO THE RESTART FILES: ./
GRAM-SCHMIDT ORTHOGONALIZATION
MAXIMUM NUMBER OF STEPS: 10000 STEPS
MAXIMUM NUMBER OF ITERATIONS FOR SC: 10000 STEPS
PRINT INTERMEDIATE RESULTS EVERY 10001 STEPS
STORE INTERMEDIATE RESULTS EVERY 10001 STEPS
NUMBER OF DISTINCT RESTART FILES: 1
TEMPERATURE IS CALCULATED ASSUMING EXTENDED BULK BEHAVIOR
FICTITIOUS ELECTRON MASS: 400.0000
TIME STEP FOR ELECTRONS: 5.0000
TIME STEP FOR IONS: 5.0000
CONVERGENCE CRITERIA FOR WAVEFUNCTION OPTIMIZATION: 1.0000E-07
WAVEFUNCTION OPTIMIZATION BY PRECONDITIONED DIIS
THRESHOLD FOR THE WF-HESSIAN IS 0.5000
MAXIMUM NUMBER OF VECTORS RETAINED FOR DIIS: 10
STEPS UNTIL DIIS RESET ON POOR PROGRESS: 10
FULL ELECTRONIC GRADIENT IS USED
SPLINE INTERPOLATION IN G-SPACE FOR PSEUDOPOTENTIAL FUNCTIONS
NUMBER OF SPLINE POINTS: 5000
EXCHANGE CORRELATION FUNCTIONALS
LDA EXCHANGE: NONE
LDA XC THROUGH PADE APPROXIMATION
S.GOEDECKER, J.HUTTER, M.TETER PRB 541703 (1996)
*** DETSP| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
***************************** ATOMS ****************************
NR TYPE X(BOHR) Y(BOHR) Z(BOHR) MBL
1 H 8.259993 7.558904 7.558904 3
2 H 6.857816 7.558904 7.558904 3
****************************************************************
NUMBER OF STATES: 1
NUMBER OF ELECTRONS: 2.00000
CHARGE: 0.00000
ELECTRON TEMPERATURE(KELVIN): 0.00000
OCCUPATION
2.0
============================================================
| Pseudopotential Report Thu Jan 11 18:21:49 1996 |
------------------------------------------------------------
| Atomic Symbol : H |
| Atomic Number : 1 |
| Number of core states : 0 |
| Number of valence states : 1 |
| Exchange-Correlation Functional : |
| Slater exchange : .6667 |
| LDA correlation : Ceperley-Alder |
| Electron Configuration : N L Occupation |
| 1 S 1.0000 |
| Full Potential Total Energy -.445894 |
| Trouiller-Martins normconserving PP |
| n l rc energy |
| 1 S .5000 -.23366 |
| 2 P .5000 -.23366 |
| Number of Mesh Points : 511 |
| Pseudoatom Total Energy -.445889 |
============================================================
****************************************************************
* ATOM MASS RAGGIO NLCC PSEUDOPOTENTIAL *
* H 1.0080 1.2000 NO S LOCAL *
****************************************************************
PARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARA
NCPU NGW NHG PLANES GXRAYS HXRAYS ORBITALS Z-PLANES
0 17133 136605 90 1281 5089 1 1
G=0 COMPONENT ON PROCESSOR : 0
PARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARA
*** loadpa| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
OPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPEN
NUMBER OF CPUS PER TASK 1
OPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPEN
*** rggen| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
************************** SUPERCELL ***************************
SYMMETRY: SIMPLE CUBIC
LATTICE CONSTANT(a.u.): 15.11781
CELL DIMENSION: 15.1178 1.0000 1.0000 0.0000 0.0000 0.0000
VOLUME(OMEGA IN BOHR^3): 3455.14726
LATTICE VECTOR A1(BOHR): 15.1178 0.0000 0.0000
LATTICE VECTOR A2(BOHR): 0.0000 15.1178 0.0000
LATTICE VECTOR A3(BOHR): 0.0000 0.0000 15.1178
RECIP. LAT. VEC. B1(2Pi/BOHR): 0.0661 0.0000 0.0000
RECIP. LAT. VEC. B2(2Pi/BOHR): 0.0000 0.0661 0.0000
RECIP. LAT. VEC. B3(2Pi/BOHR): 0.0000 0.0000 0.0661
REAL SPACE MESH: 90 90 90
WAVEFUNCTION CUTOFF(RYDBERG): 70.00000
DENSITY CUTOFF(RYDBERG): (DUAL= 4.00) 280.00000
NUMBER OF PLANE WAVES FOR WAVEFUNCTION CUTOFF: 17133
NUMBER OF PLANE WAVES FOR DENSITY CUTOFF: 136605
****************************************************************
*** RINFORCE| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
*** FFTPRP| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
GENERATE ATOMIC BASIS SET
H SLATER ORBITALS
1S ALPHA= 1.0000 OCCUPATION= 1.00
INITIALIZATION TIME: 0.48 SECONDS
*** WFOPTS| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
*** PHFAC| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
NOTE: ATOMIC GUESS USING DISTRIBUTED LINALG WITH LANCZOS
*** ATOMWF| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
ATRHO| CHARGE(R-SPACE): 2.000000 (G-SPACE): 2.000000
ATOM COORDINATES GRADIENTS (-FORCES)
1 H 8.2600 7.5589 7.5589 0.000E+00 0.000E+00 0.000E+00
2 H 6.8578 7.5589 7.5589 0.000E+00 0.000E+00 0.000E+00
TIME FOR WAVEFUNCTION INITIALIZATION: 0.83 SECONDS
*** RWFOPT| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
EWALD| SUM IN REAL SPACE OVER 1* 1* 1 CELLS
TOTAL INTEGRATED ELECTRONIC DENSITY
IN G-SPACE = 2.0000000000
IN R-SPACE = 2.0000000000
(K+E1+L+N+X) TOTAL ENERGY = -1.09689770 A.U.
(K) KINETIC ENERGY = 0.81247072 A.U.
(E1=A-S+R) ELECTROSTATIC ENERGY = -0.48640053 A.U.
(S) ESELF = 0.66490380 A.U.
(R) ESR = 0.17302593 A.U.
(L) LOCAL PSEUDOPOTENTIAL ENERGY = -0.84879440 A.U.
(N) N-L PSEUDOPOTENTIAL ENERGY = 0.00000000 A.U.
(X) EXCHANGE-CORRELATION ENERGY = -0.57417350 A.U.
NFI GEMAX CNORM ETOT DETOT TCPU
1 3.816E-02 2.886E-03 -1.096898 0.000E+00 0.23
2 8.628E-03 1.041E-03 -1.130803 -3.391E-02 0.22
3 2.736E-03 2.293E-04 -1.132376 -1.572E-03 0.22
4 6.115E-04 4.235E-05 -1.132456 -8.056E-05 0.22
5 1.532E-04 7.007E-06 -1.132459 -3.315E-06 0.24
6 3.895E-05 1.396E-06 -1.132460 -1.338E-07 0.22
7 6.288E-06 4.459E-07 -1.132460 -7.717E-09 0.22
8 7.941E-07 1.282E-07 -1.132460 -4.283E-10 0.22
9 1.237E-07 2.861E-08 -1.132460 -1.992E-11 0.22
10 2.278E-08 5.401E-09 -1.132460 -8.606E-13 0.22
RESTART INFORMATION WRITTEN ON FILE ./RESTART.1
*** RWFOPT| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
****************************************************************
* *
* FINAL RESULTS *
* *
****************************************************************
ATOM COORDINATES GRADIENTS (-FORCES)
1 H 8.2600 7.5589 7.5589 1.780E-02 -1.104E-16 -9.425E-17
2 H 6.8578 7.5589 7.5589 -1.780E-02 -1.867E-16 -1.490E-16
****************************************************************
ELECTRONIC GRADIENT:
MAX. COMPONENT = 1.15980E-08 NORM = 1.11525E-09
NUCLEAR GRADIENT:
MAX. COMPONENT = 1.77985E-02 NORM = 1.02760E-02
TOTAL INTEGRATED ELECTRONIC DENSITY
IN G-SPACE = 2.0000000000
IN R-SPACE = 2.0000000000
(K+E1+L+N+X) TOTAL ENERGY = -1.13245953 A.U.
(K) KINETIC ENERGY = 1.09007149 A.U.
(E1=A-S+R) ELECTROSTATIC ENERGY = -0.47319176 A.U.
(S) ESELF = 0.66490380 A.U.
(R) ESR = 0.17302593 A.U.
(L) LOCAL PSEUDOPOTENTIAL ENERGY = -1.09902228 A.U.
(N) N-L PSEUDOPOTENTIAL ENERGY = 0.00000000 A.U.
(X) EXCHANGE-CORRELATION ENERGY = -0.65031699 A.U.
****************************************************************
****************************************************************
* *
* TIMING *
* *
****************************************************************
SUBROUTINE CALLS SELF TIME TOTAL TIME
AVERAGE MAXIMUM AVERAGE MAXIMUM
cpmd 1 0.00 0.00 3.67 3.67
rwfopt 1 0.00 0.00 3.20 3.20
updwf 11 0.00 0.00 2.37 2.37
forcedr 11 0.00 0.00 2.33 2.33
forces 11 0.00 0.00 2.33 2.33
forces_a 11 0.00 0.00 1.80 1.80
rscpot 11 0.00 0.00 1.80 1.80
vofrho 12 0.00 0.00 1.79 1.79
VOFRHOB 12 0.04 0.04 1.22 1.22
INVFFTN 37 1.12 1.12 1.12 1.12
initrun 1 0.00 0.00 0.82 0.82
rinitwf 1 0.00 0.00 0.82 0.82
ATOMWF 1 0.00 0.00 0.82 0.82
FWFFTN 25 0.69 0.69 0.69 0.69
xcener_new 12 0.04 0.04 0.67 0.67
mikeu 12 0.63 0.63 0.63 0.63
vpsi 13 0.06 0.06 0.63 0.63
VOFRHOA 12 0.03 0.03 0.57 0.57
ATRHO 1 0.35 0.35 0.39 0.39
rhoofr 11 0.07 0.07 0.34 0.34
rinit 1 0.00 0.00 0.26 0.26
rggen 1 0.01 0.01 0.26 0.26
loadpa 1 0.01 0.01 0.25 0.25
dist_ksmat 1 0.00 0.00 0.11 0.11
RINFORCE 1 0.00 0.00 0.10 0.10
NUMPW 1 0.10 0.10 0.10 0.10
loadpa_b 1 0.10 0.10 0.10 0.10
loadpa_c 1 0.10 0.10 0.10 0.10
FORMFN 1 0.10 0.10 0.10 0.10
ppener 12 0.06 0.06 0.06 0.06
loadpa_a 1 0.04 0.04 0.04 0.04
EICALC 12 0.04 0.04 0.04 0.04
odiis 11 0.04 0.04 0.04 0.04
PUTPS 1 0.01 0.01 0.01 0.01
forces_b 11 0.00 0.00 0.01 0.01
potfor 1 0.01 0.01 0.01 0.01
fftprp 1 0.00 0.00 0.00 0.00
****************************************************************
CPU TIME : 0 HOURS 0 MINUTES 3.67 SECONDS
ELAPSED TIME : 0 HOURS 0 MINUTES 3.67 SECONDS
*** CPMD| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
PROGRAM CPMD ENDED AT: 2016-07-04 14:05:10.523
tests/data/parsers/match_test/vasprun.xml 0 → 100644
View file @ df54d2c7
<?xml version="1.0" encoding="ISO-8859-1"?>
<modeling>
<generator>
<i name="program" type="string">vasp </i>
<i name="version" type="string">5.3.2 </i>
<i name="subversion" type="string">13Sep12 (build Mar 19 2013 10:46:17) complex serial </i>
<i name="platform" type="string">LinuxIFC </i>
<i name="date" type="string">2013 12 05 </i>