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Use LegacyInput.
2020-06-26
M
.
Eric
Irrgang
U
s
e
L
e
g
a
c
y
I
nput
.
commit
|
commitdiff
|
tree
2020-06-26
M
.
Eric
I
rrga
n
g
U
se
Co
n
s
t
raintsParam
.
commit
|
commitdiff
|
tree
2020-06-26
M
.
Eric Irrgang
Move Pr
o
filing parameter out o
f
simulatorbuilder
.
build
(
)
commit
|
commitdiff
|
tree
2020-06-26
M
.
E
r
ic Irrgang
U
se SimulatorEnv
commit
|
commitdiff
|
tree
2020-06-26
M
.
Eric Irrgang
Implement
r
emainin
g
Simulator
B
uilder
.
add() methods
.
commit
|
commitdiff
|
tree
2020-06-26
M
.
Eric Irrgang
I
n
terfa
c
e for remai
n
ing SimulatorBuilder
.
add(
)
m
e
thod
s
.
commit
|
commitdiff
|
tree
2020-06-26
M
.
E
r
ic Irrgang
Simulator
B
u
i
ld
e
r
.
add(
)
f
or S
t
o
p
HandlerBuilder
.
commit
|
commitdiff
|
tree
2020-06-26
M
.
Eric Irrga
n
g
Implement Simula
t
orB
u
i
lder
.
b
uild()
commit
|
commitdiff
|
tree
2020-06-22
M
.
Eri
c
Irrgang
Reformat pairs
.
cpp
commit
|
commitdiff
|
tree
2020-06-22
M
.
Eric Irrgang
Use Gro
m
acs
:
:gmx target to hint gmxapi tests
.
commit
|
commitdiff
|
tree
2020-06-19
M
.
Eric Irrgang
R
emove workaro
u
nd for gcc
bug 5826
5
.
commit
|
commitdiff
|
tree
2020-06-16
M
.
Eric Ir
r
gang
I
mprove pytest output handling
.
commit
|
commitdiff
|
tree
2020-06-09
M
.
E
r
i
c Irrgang
Compartmen
t
aliz
e
job
rule
s
.
commit
|
commitdiff
|
tree
2020-06-09
M
.
Er
i
c Irrgang
Improve usage of Python log
g
ing module
.
commit
|
commitdiff
|
tree
2020-05-29
M
.
E
ri
c
Ir
r
gang
Handle arbit
r
ar
y
d
o
xygen versions in Doc
k
er image buil
d
.
.
.
commit
|
commitdiff
|
tree
2020-05-28
M
.
Eric Irrgang
Rem
o
ve unused (
a
n
d
b
r
o
ken) image from
Docker image
.
.
.
commit
|
commitdiff
|
tree
2020-05-28
M
.
Eric Irr
g
ang
Docker image builds: simp
l
ify doxygen
version handlin
g
.
commit
|
commitdiff
|
tree
2020-05-28
M
.
E
ric Irrgan
g
Do
c
k
er image
b
uilds: move doxygen handling to
a s
e
para
t
e
.
.
.
commit
|
commitdiff
|
tree
2020-05-26
M
.
Eri
c
I
rrgang
Extend MPI ense
m
ble testin
g
f
o
r
g
mxapi
.
commit
|
commitdiff
|
tree
2020-05-26
M
.
E
ric Ir
r
gang
En
a
b
le MP
I
ensemble testing fo
r
gmxapi
.
commit
|
commitdiff
|
tree
2020-05-26
M
.
Eric Ir
r
ga
n
g
No
r
malize g
m
x
a
pi r
e
lated rel
e
ase-2
0
20 job logic
.
commit
|
commitdiff
|
tree
2020-05-20
M
.
Eric I
r
r
g
a
n
g
Make sure images have /usr/bin
/
p
ython
commit
|
commitdiff
|
tree
2020-05-14
M
.
Eric Irrgang
Update
docke
r
imag
e
build scripts for
m
aster bra
n
ch
.
commit
|
commitdiff
|
tree
2020-05-14
M
.
E
r
ic I
r
rgang
Ma
k
e sure CI script can call /bin/
e
n
v python`
commit
|
commitdiff
|
tree
2020-05-14
M
.
Er
i
c Ir
r
gang
Minor clean
up to buildall
.
sh
commit
|
commitdiff
|
tree
2020-05-14
M
.
Eric I
r
rgang
Allow llvm
o
ption alre
a
dy
u
s
e
d in buildall
.
sh
s
crip
t
.
commit
|
commitdiff
|
tree
2020-05-14
M
.
Eric Ir
r
gan
g
Reduce console log outp
u
t from sam
p
le_restraint te
s
ts
.
commit
|
commitdiff
|
tree
2020-05-12
M
.
Eric Irrgang
Refine usage of *job:
t
ags* pa
r
ameter
.
commit
|
commitdiff
|
tree
2020-04-30
M
.
Eric I
r
rgang
Update header sorting
.
commit
|
commitdiff
|
tree
2020-04-30
M
.
Eric I
r
rgang
Require C++17 standard and STL features
.
commit
|
commitdiff
|
tree
2020-04-29
M
.
Eric Irrgang
A
pply mo
r
e gra
n
ular CTest t
i
m
e-o
u
t policy
.
commit
|
commitdiff
|
tree
2020-04-27
M
.
Eric Irr
g
a
n
g
R
esolve st
a
tic a
n
alyze
r
warnings
from googl
e
tests
.
commit
|
commitdiff
|
tree
2020-04-27
M
.
E
r
ic Irrgang
Avoid t
e
m
p
orary strings
.
commit
|
commitdiff
|
tree
2020-04-25
M
.
Eric Irrgan
g
Note C
U
DA
builds i
n
job names
.
commit
|
commitdiff
|
tree
2020-04-24
M
.
Eric Irrg
a
ng
Update bundled pybind
.
commit
|
commitdiff
|
tree
2020-04-24
M
.
E
ric
I
rrgan
g
Onl
y
set GMX_
P
YTHO
N
_PACKAGE=ON whe
r
e needed
.
commit
|
commitdiff
|
tree
2020-04-23
M
.
Eric
I
rrg
a
ng
Us
e
CMa
k
e 3
.
12
+
facilit
i
es f
o
r detecting P
y
thon
.
commit
|
commitdiff
|
tree
2020-04-15
M
.
Eric Irrgan
g
C
h
ange default C
M
ake version to
3
.
13
.
0 for CI images
.
commit
|
commitdiff
|
tree
2020-04-14
M
.
Eric
I
r
rgang
Require
C
Make >
=
3
.
13
.
commit
|
commitdiff
|
tree
2020-04-14
M
.
Eric Irrgang
Fix invali
d
gitlab-ci
.
yml
commit
|
commitdiff
|
tree
2020-04-09
M
.
Eric Irrg
a
ng
Allow useful
C
I to
r
un i
n
f
orks
commit
|
commitdiff
|
tree
2020-04-08
M
.
Eric Irrg
a
n
g
Explicitly set
UTF-8 encodi
n
g for gmxapi CLI interaction
.
commit
|
commitdiff
|
tree
2020-04-07
M
.
Eric Irrgan
g
Prepare
Python en
v
ironme
n
ts for G
i
tLab CI pipeline
.
commit
|
commitdiff
|
tree
2020-04-03
M
.
E
ric Ir
r
gang
I
mprove gmxapi Python package dependency resol
u
t
ion
.
commit
|
commitdiff
|
tree
2020-04-03
M
.
Eric Irrg
a
ng
Prune ch
a
nge-ma
n
age
m
ent
.
rs
t
and upda
t
e links
.
commit
|
commitdiff
|
tree
2020-04-02
M
.
Eric Irrgang
Modernize s
o
me
P
ython subpr
o
ces
s
call
s
.
commit
|
commitdiff
|
tree
2020-04-01
M
.
Eric Irrgan
g
Avoid
a
c
c
i
de
n
t
ally
i
nitializ
i
ng pyenv in CI images
.
commit
|
commitdiff
|
tree
2020-03-31
M
.
Eric Irrg
a
ng
Prepa
r
e
P
yth
o
n
en
v
iro
n
m
e
n
t
s
for
G
itLab CI pipeline
.
commit
|
commitdiff
|
tree
2020-03-31
M
.
Eric Irrgang
Update scripts
f
o
r
a
l
l
of the requested pre-comm
i
t
.
.
.
commit
|
commitdiff
|
tree
2020-03-30
M
.
E
r
i
c
Irrgang
Requi
r
e P
y
thon 3
.
6
.
commit
|
commitdiff
|
tree
2020-03-27
M
.
Eric Irr
g
ang
Comp
a
r
t
men
t
alize
h
pccm build st
a
g
es
.
commit
|
commitdiff
|
tree
2020-03-27
M
.
Eric Irrgang
Be friendlier w
.
r
.
t
.
linkchecker
.
commit
|
commitdiff
|
tree
2020-03-25
M
.
E
r
i
c
Irrga
n
g
Mock hpcc
m
import so
i
nfrastru
c
t
u
re doc
s
b
u
ild
easily
.
commit
|
commitdiff
|
tree
2020-03-23
M
.
E
ric
Ir
r
gan
g
Ext
r
act logic for when CI jobs e
x
ecute
.
commit
|
commitdiff
|
tree
2020-03-23
M
.
Eric Irrgang
N
orma
l
ize so
m
e more jo
b
names
.
commit
|
commitdiff
|
tree
2020-03-23
M
.
E
r
ic Irrgang
Simplify archive
.
g
itlab
-
ci
.
yml
commit
|
commitdiff
|
tree
2020-03-23
M
.
Eric
Irrgang
R
e
mo
v
e redu
n
d
a
nt jo
b
s
.
commit
|
commitdiff
|
tree
2020-03-23
M
.
Eric Irrgang
Fix duplic
a
te variables pa
r
ameter
.
commit
|
commitdiff
|
tree
2020-03-23
M
.
Eric Irrgang
Add required Infrastructure for G
i
tlab merg
e
s
commit
|
commitdiff
|
tree
2020-03-23
M
.
E
r
i
c Irrgang
Norma
l
ize naming for gro
m
acs build
/
testi
n
g jobs
.
commit
|
commitdiff
|
tree
2020-03-23
M
.
Eric Irrgang
Remove
s
ome u
n
necess
a
ry indirection in
job defini
t
ions
.
commit
|
commitdiff
|
tree
2020-03-23
M
.
Eric Irrgang
Conso
l
ida
t
e
.
u
s
e-cla
n
gX CI
job mix-in
.
commit
|
commitdiff
|
tree
2020-03-23
M
.
Eric Irrgang
Co
n
solidate
.
use-gccX CI job mix-in
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
Er
i
c
Irrgang
Adopt C
I
job naming
g
u
idel
i
nes
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
Eric
Irrgang
Normalize GitLab-CI *ca
c
h
e* parameter
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
Eric Irrga
n
g
Merge environment
s
u
p
po
r
t into global
.
gitla
b
-ci
.
ym
l
commit
|
commitdiff
|
tree
2020-03-22
M
.
Eri
c
Irrgang
Move
.
build-templ
a
te
.
y
m
l definitions clo
s
er to
point
.
.
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
Eric Irrgang
Merge *-test-template
.
yml into testing-mat
r
ix
.
gi
t
lab
.
.
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
E
r
ic Irr
g
ang
M
e
r
g
e
.
t
e
s
t
-runner-template
.
yml into
testing-matri
x
.
.
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
Eric I
r
rgang
Merge
.
test-
s
cript-template
.
yml
into testing-ma
t
rix
.
.
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
Eric
I
r
rgang
Merge
.
regress
i
ontest-
t
emplate
.
y
m
l into archive conf
i
g
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
Eric Irrgang
Co
n
s
o
lidate documentation
t
empl
a
t
e
s
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
Eri
c
Irrga
n
g
Reor
g
anize release temp
l
ates
.
commit
|
commitdiff
|
tree
2020-03-19
M
.
Eric
Irrgang
Remove confusing and duplica
t
ed variables
a
ssignment
.
commit
|
commitdiff
|
tree
2020-03-19
M
.
Eric I
r
rgang
Consol
i
date
g
l
o
b
al
mix-ins
.
commit
|
commitdiff
|
tree
2020-03-19
M
.
Eric Irrga
n
g
[ci skip] Remov
e
indir
e
ction for d
e
faul
t
tag
s
parameter
.
commit
|
commitdiff
|
tree
2020-03-19
M
.
Eric Irrgan
g
[ci skip] Reorg
a
nize
.
gitlab-ci
.
yml
commit
|
commitdiff
|
tree
2020-03-18
M
.
Eri
c
I
rrgang
Document
CI variable and
r
emove unused template
.
commit
|
commitdiff
|
tree
2020-03-18
M
.
E
r
i
c Irrgang
D
i
s
a
b
le sphinx
.
ext
.
v
iewco
d
e
commit
|
commitdiff
|
tree
2020-03-18
M
.
Eric I
r
rgang
Add
s
tub Variables docu
m
entation
to GitLab CI doc
.
commit
|
commitdiff
|
tree
2020-03-17
M
.
Eric
I
r
r
g
ang
Re
m
ove
d
upli
c
ated YAML key
.
commit
|
commitdiff
|
tree
2020-03-16
M
.
E
r
i
c I
r
rg
a
ng
Add documen
t
for containerizati
o
n
inf
r
a
s
tructure
.
commit
|
commitdiff
|
tree
2020-03-16
M
.
Eric Irrgang
Alphabetize list for readability
.
commit
|
commitdiff
|
tree
2020-03-16
M
.
Eric Irrgang
Reforma
t
ar
g
uments for readab
i
lity
.
commit
|
commitdiff
|
tree
2020-03-16
M
.
Eric Irrgang
Define an argparse parent
p
arser for contain
e
r image
.
.
.
commit
|
commitdiff
|
tree
2020-03-16
M
.
E
ric Irrg
a
ng
Build MPI in Dockerfile
.
commit
|
commitdiff
|
tree
2020-03-15
M
.
Eric I
r
rgang
M
e
r
g
e co
n
f
.
py and conf-vars
.
py
.
commit
|
commitdiff
|
tree
2020-03-10
M
.
Eric Irrgang
Distinguish Docker
i
m
ages
f
o
r
diffe
r
ent rele
a
se
requir
e
ments
.
commit
|
commitdiff
|
tree
2020-03-09
M
.
E
ric I
r
rgang
Free up Docker
image tag namespace
.
commit
|
commitdiff
|
tree
2020-03-09
M
.
Eric Irrgan
g
Re
m
ove
d
uplicated GitLab-C
I
jobs
.
commit
|
commitdiff
|
tree
2020-03-09
M
.
Eric Irrga
n
g
Reformat
.
gitlab-ci
.
yml
commit
|
commitdiff
|
tree
2020-03-09
M
.
Eric Irrga
n
g
Co
n
s
o
l
i
dat
e
logic
fo
r
wheth
e
r to use ModularSi
m
u
l
ator
.
commit
|
commitdiff
|
tree
2020-03-07
M
.
Eric Irr
g
ang
Manage the li
s
t
o
f image ta
g
s
in
D
ocker bui
l
d s
c
r
i
pt
.
commit
|
commitdiff
|
tree
2020-03-07
M
.
Eric
I
r
rgang
Mana
g
e
the lis
t
of image tags
in Docker build script
.
commit
|
commitdiff
|
tree
2020-02-27
M
.
Eric
Irrgang
Resol
v
e a Python
l
i
nt
i
ng error
.
commit
|
commitdiff
|
tree
2020-02-27
M
.
Eric Irrgang
Fix brok
e
n Python error check
.
commit
|
commitdiff
|
tree
2020-02-25
M
.
Eric Irrgang
Remove cr
u
ft an
d
resolve depre
c
atio
n
warnings
.
commit
|
commitdiff
|
tree
2020-02-24
M
.
Eric Irrgan
g
F
i
x
docstring b
u
gs
.
commit
|
commitdiff
|
tree
2020-02-24
M
.
Eric Irrgang
Fi
x
sphinx-buil
d
o
p
t
i
o
n typo
.
commit
|
commitdiff
|
tree
2020-02-24
M
.
Eric
I
rrgang
Let commandline_op
e
ration acce
p
t
s
tdin
.
commit
|
commitdiff
|
tree
next