repo.or.cz
/
gromacs.git
/
search
commit
grep
author
committer
pickaxe
?
search:
re
summary
|
log
|
graphiclog1
|
graphiclog2
|
commit
|
commitdiff
|
tree
|
refs
|
edit
|
fork
first
·
prev
·
next
Remove unused (and broken) image from Docker image build script.
2020-05-28
M
.
Er
i
c
Irrga
n
g
Remove unused
(and
b
r
o
ken) image
fr
o
m Docker imag
e
.
.
.
commit
|
commitdiff
|
tree
2020-05-28
M
.
Eric Irrgang
Docker i
m
age buil
d
s: simp
l
i
f
y doxygen version handl
i
ng
.
commit
|
commitdiff
|
tree
2020-05-28
M
.
Eri
c
Ir
r
gang
Dock
e
r image bui
l
ds
:
move
d
oxyg
e
n handling to a separate
.
.
.
commit
|
commitdiff
|
tree
2020-05-26
M
.
Eric Irrgang
E
x
tend MPI
ense
m
ble tes
t
ing for gmx
a
pi
.
commit
|
commitdiff
|
tree
2020-05-26
M
.
Eric Irrga
n
g
En
a
ble MPI ensemble testing for gmxap
i
.
commit
|
commitdiff
|
tree
2020-05-26
M
.
E
r
ic Irrgang
N
orm
a
lize gmxapi relate
d
release-20
2
0 jo
b
lo
g
ic
.
commit
|
commitdiff
|
tree
2020-05-20
M
.
Eric Irrgang
Make sure image
s
have /usr/bin/python
commit
|
commitdiff
|
tree
2020-05-14
M
.
Eric Irrgang
Update docker
i
mage
b
u
ild
scripts for master bran
c
h
.
commit
|
commitdiff
|
tree
2020-05-14
M
.
E
ric Irr
g
ang
Mak
e
sure CI script can c
a
l
l /bin/
e
nv py
t
h
o
n`
commit
|
commitdiff
|
tree
2020-05-14
M
.
Eric Irrgang
Mi
n
o
r
clean up to buildall
.
s
h
commit
|
commitdiff
|
tree
2020-05-14
M
.
Eric Irrgang
Al
l
o
w llvm option
a
lready used in
b
uildall
.
sh scr
i
pt
.
commit
|
commitdiff
|
tree
2020-05-14
M
.
Eric Irrgang
Re
d
u
ce console log outpu
t
from
s
ample_restraint tests
.
commit
|
commitdiff
|
tree
2020-05-12
M
.
Eric Irrgang
Refine usag
e
o
f *j
o
b:tags*
parameter
.
commit
|
commitdiff
|
tree
2020-04-30
M
.
Er
i
c
I
rrgang
U
pdate hea
d
er sorting
.
commit
|
commitdiff
|
tree
2020-04-30
M
.
Er
i
c Irrgang
R
e
q
uire C++17 standard and S
T
L featur
e
s
.
commit
|
commitdiff
|
tree
2020-04-29
M
.
Er
i
c Irrgang
Apply
m
o
re granular CTest t
i
me-
o
ut
p
olicy
.
commit
|
commitdiff
|
tree
2020-04-27
M
.
Eric Ir
r
gan
g
Resolve static
analyzer
warnings from google tests
.
commit
|
commitdiff
|
tree
2020-04-27
M
.
E
r
ic Irr
g
ang
Avoid tempo
r
a
ry
strings
.
commit
|
commitdiff
|
tree
2020-04-25
M
.
E
ric Irrgang
Note CUD
A
builds in job
n
ames
.
commit
|
commitdiff
|
tree
2020-04-24
M
.
Eric Irrgang
U
p
date bundle
d
pybind
.
commit
|
commitdiff
|
tree
2020-04-24
M
.
E
r
i
c
Irr
g
ang
Only set GMX_PYTHON_PA
C
KAGE=ON w
h
ere ne
e
ded
.
commit
|
commitdiff
|
tree
2020-04-23
M
.
Eric
Irrgang
Use
C
Ma
k
e 3
.
12+ facilities for d
e
te
c
ting Python
.
commit
|
commitdiff
|
tree
2020-04-15
M
.
Eric Irrgang
Change d
e
fault CMake
v
ersion to
3
.
1
3
.
0 for CI images
.
commit
|
commitdiff
|
tree
2020-04-14
M
.
Eric
Irrgan
g
Re
q
uire CMake >=3
.
13
.
commit
|
commitdiff
|
tree
2020-04-14
M
.
E
ri
c
Irrgang
F
ix i
n
va
l
id gitla
b
-ci
.
y
ml
commit
|
commitdiff
|
tree
2020-04-09
M
.
Eric Irrg
a
ng
A
l
low useful CI to run i
n
fo
r
ks
commit
|
commitdiff
|
tree
2020-04-08
M
.
Eric Irrg
a
ng
E
xplicitly se
t
UTF-8 encoding
f
or gmxapi CL
I
intera
c
tion
.
commit
|
commitdiff
|
tree
2020-04-07
M
.
Eric Irrgang
P
r
epar
e
Python enviro
n
ments for Gi
t
Lab CI pipeline
.
commit
|
commitdiff
|
tree
2020-04-03
M
.
Eric Irrg
a
n
g
Improve gmxa
p
i Python
package dependency re
s
olution
.
commit
|
commitdiff
|
tree
2020-04-03
M
.
Eric Irrgang
Prune cha
n
ge-man
a
g
ement
.
rst and update links
.
commit
|
commitdiff
|
tree
2020-04-02
M
.
Eric Irrgang
M
oderni
z
e s
o
me
P
ython subpr
o
cess cal
l
s
.
commit
|
commitdiff
|
tree
2020-04-01
M
.
E
r
i
c Irrgang
A
void a
c
cidentally initializing
p
y
env in
C
I images
.
commit
|
commitdiff
|
tree
2020-03-31
M
.
Er
i
c
I
r
r
gan
g
Pre
p
are Pyth
o
n enviro
n
ments for
G
itL
a
b CI pipeline
.
commit
|
commitdiff
|
tree
2020-03-31
M
.
Eric Irrgang
Update scripts for all of the requested p
r
e
-
commit
.
.
.
commit
|
commitdiff
|
tree
2020-03-30
M
.
E
r
ic
Irrgang
Re
q
uir
e
Python 3
.
6
.
commit
|
commitdiff
|
tree
2020-03-27
M
.
Eric Irrgan
g
C
omp
a
rtmentalize
h
pcc
m
build sta
g
es
.
commit
|
commitdiff
|
tree
2020-03-27
M
.
Eric Irr
g
ang
Be friendlier
w
.
r
.
t
.
linkchecker
.
commit
|
commitdiff
|
tree
2020-03-25
M
.
Eric Irrgang
Mock hpcc
m
im
p
ort so infrastructure do
c
s
buil
d
e
asily
.
commit
|
commitdiff
|
tree
2020-03-23
M
.
Eric I
r
rgang
Extract logic for wh
e
n
CI j
o
bs execute
.
commit
|
commitdiff
|
tree
2020-03-23
M
.
Eri
c
Irrgang
Normalize some more
j
ob names
.
commit
|
commitdiff
|
tree
2020-03-23
M
.
Er
i
c Irrgang
S
implify arch
i
v
e
.
gitlab-c
i
.
y
m
l
commit
|
commitdiff
|
tree
2020-03-23
M
.
E
r
i
c Irrgang
Remov
e
r
e
dundant jo
b
s
.
commit
|
commitdiff
|
tree
2020-03-23
M
.
Eric Irrgang
Fix
d
uplicate
var
i
abl
e
s parameter
.
commit
|
commitdiff
|
tree
2020-03-23
M
.
Eric Irrgang
Add
r
equired
Infra
s
t
ructur
e
for Gitla
b
merges
commit
|
commitdiff
|
tree
2020-03-23
M
.
Eric Irrgang
Norm
a
lize naming
f
or gromacs build/testing jobs
.
commit
|
commitdiff
|
tree
2020-03-23
M
.
Eric Irrga
n
g
Remove some
unnecessary in
d
irec
t
ion in
j
ob
d
efin
i
tions
.
commit
|
commitdiff
|
tree
2020-03-23
M
.
Eric Irr
g
ang
Conso
l
i
d
ate
.
us
e
-clangX
CI job mix-in
.
commit
|
commitdiff
|
tree
2020-03-23
M
.
Eric Irr
g
ang
Conso
l
i
date
.
use-
g
ccX CI job mix
-
i
n
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
Eric Irrgang
Ado
p
t C
I
job namin
g
guide
l
ines
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
Eric Irrgang
Normalize GitLab-CI *cache*
param
e
ter
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
Eric Irrgang
M
e
rge
environ
m
en
t
support
i
nto
global
.
gitlab-ci
.
yml
commit
|
commitdiff
|
tree
2020-03-22
M
.
Eric Irrga
n
g
Move
.
b
ui
l
d-t
e
mplate
.
yml defin
i
tions close
r
to poin
t
.
.
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
Er
i
c Irrgang
Merge *-tes
t
-tem
p
late
.
yml into testing-m
a
trix
.
gitlab
.
.
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
Eric Ir
r
g
a
ng
Merge
.
test-r
u
nner-template
.
yml
into te
s
ting-mat
r
ix
.
.
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
E
r
ic Ir
r
ga
n
g
Mer
g
e
.
test-script-tem
p
late
.
ym
l
i
n
to t
e
sting-matrix
.
.
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
Eric Irrgan
g
M
e
rge
.
regressionte
s
t-template
.
yml i
n
to archive config
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
Eric Irrgang
C
o
n
solidate docume
n
tation templates
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
E
r
i
c Irrgang
Reo
r
ganize relea
s
e
templates
.
commit
|
commitdiff
|
tree
2020-03-19
M
.
E
ric Irrg
a
n
g
Remove confusing and duplicated variabl
e
s a
s
signment
.
commit
|
commitdiff
|
tree
2020-03-19
M
.
E
r
ic Irrga
n
g
Cons
o
lidate gl
o
bal mi
x
-
i
ns
.
commit
|
commitdiff
|
tree
2020-03-19
M
.
Eric I
r
rgang
[ci skip] Remove indire
c
tion for defau
l
t t
a
gs
p
arameter
.
commit
|
commitdiff
|
tree
2020-03-19
M
.
Eric
I
rrgang
[
ci sk
i
p] Reorga
n
ize
.
gi
t
lab-ci
.
y
ml
commit
|
commitdiff
|
tree
2020-03-18
M
.
E
r
ic Irrgang
Docume
n
t CI v
a
ri
a
ble a
n
d
remove
u
n
u
s
e
d
t
e
mplate
.
commit
|
commitdiff
|
tree
2020-03-18
M
.
Eric Ir
r
ga
n
g
Disable sphinx
.
ext
.
viewc
o
de
commit
|
commitdiff
|
tree
2020-03-18
M
.
Eric Ir
r
gang
Add stub
V
ariable
s
documentation to
G
i
t
Lab CI doc
.
commit
|
commitdiff
|
tree
2020-03-17
M
.
Eric Irrgang
Remov
e
du
p
licated YAML key
.
commit
|
commitdiff
|
tree
2020-03-16
M
.
Eric
Ir
r
gang
Add document for cont
a
inerization
infrastructure
.
commit
|
commitdiff
|
tree
2020-03-16
M
.
E
r
i
c Irrgang
Alphabetiz
e
li
s
t for
r
ead
a
bi
l
i
ty
.
commit
|
commitdiff
|
tree
2020-03-16
M
.
Eric Irrgang
R
eform
a
t
argument
s
for r
e
a
d
ability
.
commit
|
commitdiff
|
tree
2020-03-16
M
.
E
r
ic
I
rrgang
Define an argparse pare
n
t parser for contai
n
er image
.
.
.
commit
|
commitdiff
|
tree
2020-03-16
M
.
Er
i
c Irrgang
Build MP
I
in Doc
k
erf
i
le
.
commit
|
commitdiff
|
tree
2020-03-15
M
.
Eric Irrgang
Me
r
ge con
f
.
py
a
nd co
n
f-vars
.
p
y
.
commit
|
commitdiff
|
tree
2020-03-10
M
.
E
r
ic
Irrgang
D
i
stinguish Docker images for
d
i
f
ferent
r
elea
s
e requirements
.
commit
|
commitdiff
|
tree
2020-03-09
M
.
Eric Irrgang
Free up Dock
e
r
i
m
a
ge tag
n
ames
p
ace
.
commit
|
commitdiff
|
tree
2020-03-09
M
.
Eric
I
rrgang
Re
m
ove du
p
licated
G
itLab-CI
jobs
.
commit
|
commitdiff
|
tree
2020-03-09
M
.
Eric Irrgang
Reformat
.
gitlab-ci
.
y
m
l
commit
|
commitdiff
|
tree
2020-03-09
M
.
Eric
I
rrga
n
g
Consolidate
l
ogic for
whether to us
e
ModularSimulator
.
commit
|
commitdiff
|
tree
2020-03-07
M
.
Eric I
r
r
gang
Ma
n
ag
e
the lis
t
of imag
e
tags in Docker
b
u
ild script
.
commit
|
commitdiff
|
tree
2020-03-07
M
.
Eric I
r
rgang
Man
a
ge the list of image tags in Docker
b
uild script
.
commit
|
commitdiff
|
tree
2020-02-27
M
.
Eric Irrgang
Resol
v
e a Pytho
n
lintin
g
error
.
commit
|
commitdiff
|
tree
2020-02-27
M
.
Eric
I
r
r
gang
Fix broke
n
Python error check
.
commit
|
commitdiff
|
tree
2020-02-25
M
.
Er
i
c Irrgang
R
e
mo
v
e c
r
uft and
resolve deprecation warnings
.
commit
|
commitdiff
|
tree
2020-02-24
M
.
Er
i
c Irr
g
an
g
F
ix docstring bugs
.
commit
|
commitdiff
|
tree
2020-02-24
M
.
Eri
c
I
r
rg
a
ng
Fix s
p
hinx-b
u
il
d
option
t
ypo
.
commit
|
commitdiff
|
tree
2020-02-24
M
.
Eric I
r
r
gang
L
et
c
ommandline_
o
pe
r
ation accept stdin
.
commit
|
commitdiff
|
tree
2020-02-24
M
.
E
r
ic Ir
r
gang
Ma
k
e
gmxapi
.
version
.
has_feature warning more usef
u
l
.
commit
|
commitdiff
|
tree
2020-02-24
M
.
Eric Irrgang
U
s
e subpro
c
es
s
.
run instead of subprocess
.
c
h
e
ck
commit
|
commitdiff
|
tree
2020-02-24
M
.
E
ric Irrgang
I
m
p
rove gmxapi
.
operation error
handling
.
commit
|
commitdiff
|
tree
2020-02-24
M
.
Eric Irrg
a
ng
Clarify annotation about GitLab C
I
Docker images
.
commit
|
commitdiff
|
tree
2020-02-21
M
.
E
r
i
c Irrgang
S
i
mplify GitLa
b
C
I
Dockerfiles
.
commit
|
commitdiff
|
tree
2020-02-17
M
.
Er
i
c I
r
rgang
Establish stub
s
for
doc
u
menting GitLab con
f
i
guration
.
commit
|
commitdiff
|
tree
2020-02-15
M
.
Er
i
c Irrgang
Refor
m
at
.
g
i
tla
b
-ci
.
yml
commit
|
commitdiff
|
tree
2020-01-09
M
.
E
r
ic
Irrga
n
g
Use
e
num for gmxapi
.
t
e
stsu
p
port fi
x
ture option
s
.
commit
|
commitdiff
|
tree
2020-01-09
M
.
E
r
i
c
I
r
r
gang
Fur
t
her
c
o
nsolidate gmxapi
.
te
s
ts
u
pport
.
commit
|
commitdiff
|
tree
2020-01-09
M
.
E
r
ic Ir
r
gang
Upda
t
e
gmx
a
pi P
y
thon package version and versioni
n
g
.
.
.
commit
|
commitdiff
|
tree
2020-01-07
M
.
Eric Irrg
a
ng
Remove
str
a
y "to
do"
.
commit
|
commitdiff
|
tree
2020-01-03
M
.
Eric Irrgang
Remove transitional links for
online gmxa
p
i Pyth
o
n
.
.
.
commit
|
commitdiff
|
tree
2020-01-02
M
.
Eric Irrgang
Add Fla
k
e8 linting t
o
g
m
xapi
t
est
s
.
commit
|
commitdiff
|
tree
2020-01-02
M
.
Eric Irrgang
Use `todo` Sphinx directive more
.
commit
|
commitdiff
|
tree
2019-12-30
M
.
Eric
I
r
rgan
g
Add tracking
for
a
d
ocumente
d
action
i
tem
.
commit
|
commitdiff
|
tree
next