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Use ConstraintsParam.
2020-06-26
M
.
Eric Irrgang
Use Cons
t
raintsParam
.
commit
|
commitdiff
|
tree
2020-06-26
M
.
Eric Irrgang
Move Profiling param
e
ter out of sim
u
la
t
orbu
i
ld
e
r
.
buil
d
()
commit
|
commitdiff
|
tree
2020-06-26
M
.
Eric Irrgang
Use Simula
t
orEnv
commit
|
commitdiff
|
tree
2020-06-26
M
.
E
r
i
c
Irrgan
g
Im
p
lement
rema
i
ning
S
im
u
latorBuilder
.
add() meth
o
ds
.
commit
|
commitdiff
|
tree
2020-06-26
M
.
Eric Irrg
a
ng
Interfac
e
for remaining Si
m
ula
t
orBuilder
.
add() me
t
h
ods
.
commit
|
commitdiff
|
tree
2020-06-26
M
.
Eric Ir
r
gang
SimulatorBui
l
d
er
.
add() for St
o
pHandlerBuil
d
er
.
commit
|
commitdiff
|
tree
2020-06-26
M
.
Eric Ir
r
ga
n
g
Implement Si
m
u
l
atorBuilder
.
build(
)
commit
|
commitdiff
|
tree
2020-06-22
M
.
Er
i
c Irrgang
Reformat
p
a
irs
.
cpp
commit
|
commitdiff
|
tree
2020-06-22
M
.
Eric Irrgang
Use Gr
o
m
acs::gmx targe
t
to hin
t
g
m
xapi tests
.
commit
|
commitdiff
|
tree
2020-06-19
M
.
Eri
c
I
r
rgang
Remove workaround
f
or gcc bu
g
5
8
265
.
commit
|
commitdiff
|
tree
2020-06-16
M
.
Eric
Irr
g
a
ng
Improve py
t
est output handlin
g
.
commit
|
commitdiff
|
tree
2020-06-09
M
.
Er
i
c Irrgang
C
o
mpart
m
entaliz
e
job rules
.
commit
|
commitdiff
|
tree
2020-06-09
M
.
Eric Irrgang
I
mprove usage of Python lo
g
ging module
.
commit
|
commitdiff
|
tree
2020-05-29
M
.
Eric
I
rr
g
ang
Handle arbitra
r
y
d
ox
y
ge
n
versions in Docke
r
i
m
a
ge build
.
.
.
commit
|
commitdiff
|
tree
2020-05-28
M
.
Eric
I
rrgang
Remove unu
s
ed
(and b
r
oken) image from Docker imag
e
.
.
.
commit
|
commitdiff
|
tree
2020-05-28
M
.
E
ric Irrga
n
g
Docker ima
g
e builds:
simplify doxygen version handli
n
g
.
commit
|
commitdiff
|
tree
2020-05-28
M
.
Eric Ir
r
ga
n
g
Docker im
a
ge builds:
move do
x
y
g
en handling t
o
a separate
.
.
.
commit
|
commitdiff
|
tree
2020-05-26
M
.
Er
i
c Irrgang
Extend MPI ensemble te
s
ting for gmxapi
.
commit
|
commitdiff
|
tree
2020-05-26
M
.
E
r
i
c Irrg
a
n
g
Enable
M
PI ensemble t
e
sting for gmxapi
.
commit
|
commitdiff
|
tree
2020-05-26
M
.
Eric Irrgang
Norma
l
ize gmxapi
r
el
a
te
d
release-
2
020
j
ob l
o
g
i
c
.
commit
|
commitdiff
|
tree
2020-05-20
M
.
Eric Irrgang
M
a
k
e
s
ure images
h
a
ve /u
s
r/bin/pyt
h
on
commit
|
commitdiff
|
tree
2020-05-14
M
.
Eric I
r
rgan
g
Update
d
o
c
ke
r
image
build scri
p
ts f
o
r master branc
h
.
commit
|
commitdiff
|
tree
2020-05-14
M
.
Eric Irrga
n
g
Make
sure CI
sc
r
ipt
can call /bin/env p
y
t
hon`
commit
|
commitdiff
|
tree
2020-05-14
M
.
Eric
Irrgang
Minor clean
up to buildall
.
sh
commit
|
commitdiff
|
tree
2020-05-14
M
.
Er
i
c Irrg
a
ng
Allow llvm option alrea
d
y u
s
e
d
in buildal
l
.
sh script
.
commit
|
commitdiff
|
tree
2020-05-14
M
.
Eric I
r
r
g
ang
Reduce console
l
og output from sample_restraint
test
s
.
commit
|
commitdiff
|
tree
2020-05-12
M
.
Eric Irrgang
Refine usa
g
e
o
f *job
:
tags* pa
r
ameter
.
commit
|
commitdiff
|
tree
2020-04-30
M
.
Er
i
c
Irrgang
U
pdate header sor
t
ing
.
commit
|
commitdiff
|
tree
2020-04-30
M
.
Eric Irrgang
Require C++17 standard
a
n
d
STL
f
e
atures
.
commit
|
commitdiff
|
tree
2020-04-29
M
.
Eric
I
rrgang
Appl
y
more granular
CTes
t
time-out poli
c
y
.
commit
|
commitdiff
|
tree
2020-04-27
M
.
Eric Irrgang
Resolve static analyzer
w
arnings from google
tests
.
commit
|
commitdiff
|
tree
2020-04-27
M
.
Eric Irrgang
A
void temporary strings
.
commit
|
commitdiff
|
tree
2020-04-25
M
.
Eric Irrgang
N
ote CUD
A
b
u
i
l
ds in job nam
e
s
.
commit
|
commitdiff
|
tree
2020-04-24
M
.
Eric Irr
g
ang
Upda
t
e bundled
pybind
.
commit
|
commitdiff
|
tree
2020-04-24
M
.
Eric
I
r
r
gan
g
Only set GMX
_
PYTHON_PACKAGE=ON where needed
.
commit
|
commitdiff
|
tree
2020-04-23
M
.
Eric Irrgang
Use CMake 3
.
12+ fa
c
ili
t
ies f
o
r
d
etecting Python
.
commit
|
commitdiff
|
tree
2020-04-15
M
.
E
ric Irr
g
ang
Chan
g
e d
e
fault CMake
v
ersion to 3
.
13
.
0
for CI images
.
commit
|
commitdiff
|
tree
2020-04-14
M
.
Eri
c
Irrga
n
g
Requ
i
re CMake >=3
.
13
.
commit
|
commitdiff
|
tree
2020-04-14
M
.
Eric Irrga
n
g
Fix invalid gitlab-ci
.
yml
commit
|
commitdiff
|
tree
2020-04-09
M
.
Eric
I
rr
g
an
g
A
llow useful
C
I t
o
run in forks
commit
|
commitdiff
|
tree
2020-04-08
M
.
E
ric Irrg
a
n
g
Explici
t
ly set UTF-8 encoding f
o
r gmxapi CL
I
intera
c
tion
.
commit
|
commitdiff
|
tree
2020-04-07
M
.
E
ric Irrgang
Pre
p
ar
e
Python
environments for GitLab CI pipeline
.
commit
|
commitdiff
|
tree
2020-04-03
M
.
Eric Irrgang
Impr
o
ve gmxapi Python pac
k
age d
e
pendency re
s
olution
.
commit
|
commitdiff
|
tree
2020-04-03
M
.
Eric Irrgang
Prune ch
a
nge-m
a
n
a
gement
.
rst
a
nd
upd
a
t
e
links
.
commit
|
commitdiff
|
tree
2020-04-02
M
.
E
r
ic
I
rrgang
M
o
derni
z
e some
P
ython su
b
process calls
.
commit
|
commitdiff
|
tree
2020-04-01
M
.
Eric Irrgang
Avoid
a
ccidentally initializing
pyenv in CI images
.
commit
|
commitdiff
|
tree
2020-03-31
M
.
Eric Irrgang
P
r
epa
r
e Python
e
nvironments fo
r
GitLab CI pip
e
l
ine
.
commit
|
commitdiff
|
tree
2020-03-31
M
.
E
r
ic Irrgang
Upd
a
te scr
i
pt
s
for al
l
of the requested pr
e
-commit
.
.
.
commit
|
commitdiff
|
tree
2020-03-30
M
.
Eric Irrgang
Require Pyth
o
n 3
.
6
.
commit
|
commitdiff
|
tree
2020-03-27
M
.
Eric Irrgan
g
Compartmentalize
hpccm bu
i
l
d
s
t
ages
.
commit
|
commitdiff
|
tree
2020-03-27
M
.
Eric Irrgang
Be
friendlie
r
w
.
r
.
t
.
linkchecke
r
.
commit
|
commitdiff
|
tree
2020-03-25
M
.
Eric Irrgan
g
Mock hpccm import
so infrastructure docs
b
uild
e
as
i
ly
.
commit
|
commitdiff
|
tree
2020-03-23
M
.
Eric Irrgang
E
x
tract
logic for when
CI
jobs
e
xecute
.
commit
|
commitdiff
|
tree
2020-03-23
M
.
Eric Irrgang
N
or
m
al
i
ze some more
j
ob names
.
commit
|
commitdiff
|
tree
2020-03-23
M
.
Eric Irrga
n
g
Simp
l
ify ar
c
hive
.
gi
t
lab-ci
.
y
m
l
commit
|
commitdiff
|
tree
2020-03-23
M
.
Eric
Irrgang
Remove
r
edundant jobs
.
commit
|
commitdiff
|
tree
2020-03-23
M
.
Eric Irrgang
Fix duplicate variables para
m
eter
.
commit
|
commitdiff
|
tree
2020-03-23
M
.
Er
i
c Irrgang
Add required Infrastructure for Gitlab me
r
ges
commit
|
commitdiff
|
tree
2020-03-23
M
.
Eric
I
rrgang
Normalize naming for gro
m
acs bu
i
ld/testin
g
jobs
.
commit
|
commitdiff
|
tree
2020-03-23
M
.
Eric I
r
rgang
Remove some
unnecessa
r
y indi
r
e
c
tion in
j
o
b definitions
.
commit
|
commitdiff
|
tree
2020-03-23
M
.
Eric Irrga
n
g
Consolidate
.
use-clangX CI job mix-in
.
commit
|
commitdiff
|
tree
2020-03-23
M
.
Eric Irrgang
Co
n
solidate
.
us
e
-gccX CI jo
b
mix-in
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
Eric Irrgang
Adopt CI
j
o
b nam
i
ng
guidel
i
n
e
s
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
Eric Ir
r
gang
Norma
l
i
ze GitLab-CI *c
a
c
h
e* paramet
e
r
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
Eric Irrgang
Merge env
i
ronment sup
p
or
t
i
n
to glob
a
l
.
g
itlab-ci
.
yml
commit
|
commitdiff
|
tree
2020-03-22
M
.
Eric Irrgang
Move
.
build
-
t
emplate
.
yml definitions closer to
p
oi
n
t
.
.
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
Er
i
c
Ir
r
gang
Merg
e
*-test-template
.
yml
i
nt
o
testing-ma
t
r
i
x
.
gitlab
.
.
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
Eric Irrgang
Merge
.
test-runner-template
.
y
ml
i
nto test
i
ng
-
mat
r
ix
.
.
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
Eric Irrg
a
ng
M
e
rge
.
test-scri
p
t-temp
l
ate
.
yml
into testing-matrix
.
.
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
Eri
c
I
r
r
g
ang
Merge
.
r
e
gressiont
e
st-t
e
mplate
.
y
ml into ar
c
hive con
f
i
g
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
Eric Irrgang
Consolidate docu
m
e
n
tatio
n
templates
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
Eric I
r
rgan
g
Reo
r
g
anize r
e
le
a
se templates
.
commit
|
commitdiff
|
tree
2020-03-19
M
.
Eric Irrgang
Remove co
n
fusing and
d
upl
i
cated variabl
e
s assignme
n
t
.
commit
|
commitdiff
|
tree
2020-03-19
M
.
E
r
ic Irrgang
Cons
o
lida
t
e g
l
o
b
al
mi
x
-ins
.
commit
|
commitdiff
|
tree
2020-03-19
M
.
E
ric Irrgang
[ci skip] Remove i
n
direction
f
o
r
d
ef
a
ult tags parameter
.
commit
|
commitdiff
|
tree
2020-03-19
M
.
Eric I
r
rga
n
g
[ci skip]
Reorganize
.
gitlab-ci
.
yml
commit
|
commitdiff
|
tree
2020-03-18
M
.
Eric
I
rrg
a
ng
Document CI varia
b
le and remove
u
nus
e
d
tem
p
late
.
commit
|
commitdiff
|
tree
2020-03-18
M
.
Er
i
c Ir
r
gang
Disable
s
p
h
inx
.
e
x
t
.
viewcod
e
commit
|
commitdiff
|
tree
2020-03-18
M
.
Eric Irrgang
Ad
d
st
u
b Varia
b
les
d
ocume
n
tat
i
on to GitLab C
I
d
oc
.
commit
|
commitdiff
|
tree
2020-03-17
M
.
Er
i
c Irrga
n
g
Remove duplicated
Y
AML k
e
y
.
commit
|
commitdiff
|
tree
2020-03-16
M
.
Eri
c
Irrgang
Add docum
e
nt for containerization in
f
r
a
structur
e
.
commit
|
commitdiff
|
tree
2020-03-16
M
.
Eric Irrgan
g
Alphab
e
tize list for
r
eada
b
ility
.
commit
|
commitdiff
|
tree
2020-03-16
M
.
Er
i
c
I
r
rga
n
g
Reformat argumen
t
s for readability
.
commit
|
commitdiff
|
tree
2020-03-16
M
.
Eric I
r
rgan
g
Define
an
argparse p
a
rent pars
e
r for
c
ontainer image
.
.
.
commit
|
commitdiff
|
tree
2020-03-16
M
.
Eric Irrga
n
g
Build MPI in Dockerfile
.
commit
|
commitdiff
|
tree
2020-03-15
M
.
Eric Irrgan
g
Merge conf
.
py and co
n
f-var
s
.
py
.
commit
|
commitdiff
|
tree
2020-03-10
M
.
Eric I
r
rgan
g
Distinguis
h
Doc
k
er imag
e
s for d
i
fferent
r
el
e
as
e
requirem
e
nts
.
commit
|
commitdiff
|
tree
2020-03-09
M
.
Eric Irrgang
Free
u
p
Do
c
k
e
r imag
e
t
ag
namespace
.
commit
|
commitdiff
|
tree
2020-03-09
M
.
E
ri
c
Irrga
n
g
Remov
e
duplicated
GitLab-CI jo
b
s
.
commit
|
commitdiff
|
tree
2020-03-09
M
.
Eric Ir
r
gang
Ref
o
rmat
.
gitlab-ci
.
yml
commit
|
commitdiff
|
tree
2020-03-09
M
.
Eri
c
Irrgang
Consolidate
l
o
g
ic for
whe
t
her to
use ModularSimula
t
or
.
commit
|
commitdiff
|
tree
2020-03-07
M
.
Eric Irrgang
Manage the list of image tags in Docker build script
.
commit
|
commitdiff
|
tree
2020-03-07
M
.
Eric Irrgang
Manage the li
s
t
o
f im
a
g
e
tags in
Docker build script
.
commit
|
commitdiff
|
tree
2020-02-27
M
.
Eri
c
I
rrga
n
g
Resolv
e
a Python lin
t
i
n
g
err
o
r
.
commit
|
commitdiff
|
tree
2020-02-27
M
.
Eric Irrgang
F
ix broken Python
e
rror check
.
commit
|
commitdiff
|
tree
2020-02-25
M
.
Eric I
r
rgang
Rem
o
ve
c
ruf
t
an
d
resolve
depr
e
cation wa
r
nin
g
s
.
commit
|
commitdiff
|
tree
2020-02-24
M
.
Er
i
c
Irrgang
Fix docstring bu
g
s
.
commit
|
commitdiff
|
tree
2020-02-24
M
.
E
ric I
r
r
g
ang
Fix sphinx-build option typo
.
commit
|
commitdiff
|
tree
2020-02-24
M
.
Eric Irrgang
Let
c
omm
a
nd
l
ine_operation accept stdin
.
commit
|
commitdiff
|
tree
2020-02-24
M
.
Eric Ir
r
g
an
g
Make gmxapi
.
version
.
h
a
s
_
feat
u
re warning more u
s
eful
.
commit
|
commitdiff
|
tree
next