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Specify OMP_NUM_THREADS for Pyhon CI scripts.
2020-09-30
M
.
Eric Irr
g
ang
Specify OMP_NUM_THR
E
A
D
S for Pyhon CI scri
p
ts
.
commit
|
commitdiff
|
tree
2020-08-27
M
.
Eric Irrgang
C
lar
i
f
y t_inputrec allocati
o
n logic in
runner
.
cpp
.
commit
|
commitdiff
|
tree
2020-07-30
M
.
Eric
I
rr
g
ang
I
g
n
or
e
a g
e
nerated file
.
commit
|
commitdiff
|
tree
2020-07-10
M
.
E
ric Irrgang
Fix libgromacs CMake t
a
rget install
s
y
ntax
.
commit
|
commitdiff
|
tree
2020-06-19
M
.
E
r
i
c Irrga
n
g
Remo
v
e workarou
n
d fo
r
gcc
b
ug 58265
.
commit
|
commitdiff
|
tree
2020-05-28
M
.
Eric Irrg
a
ng
Do
c
ker image builds: sim
p
lif
y
doxygen version handling
.
commit
|
commitdiff
|
tree
2020-05-28
M
.
Eric Irrgang
Doc
k
er image bu
i
lds: move doxygen han
d
ling to a sep
a
ra
t
e
.
.
.
commit
|
commitdiff
|
tree
2020-05-26
M
.
Eric Irrgang
Extend MPI ensemble
t
estin
g
f
o
r gmx
a
pi
.
commit
|
commitdiff
|
tree
2020-05-26
M
.
Eric Irrgang
Enable MPI ensemble testing for gmxapi
.
commit
|
commitdiff
|
tree
2020-05-25
M
.
Eric Irr
g
ang
R
e
duce console log
o
utp
u
t from sam
p
le
_
rest
r
aint tests
.
commit
|
commitdiff
|
tree
2020-05-21
M
.
Eri
c
Irrgang
Normali
z
e
gmx
a
p
i
re
l
a
t
ed rel
e
ase-2020 j
o
b
logic
.
commit
|
commitdiff
|
tree
2020-04-30
M
.
E
r
ic Irrgang
Updat
e
h
eader so
r
ting
.
commit
|
commitdiff
|
tree
2020-04-30
M
.
Eric Irrga
n
g
R
equire C++17
s
ta
n
dard and STL features
.
commit
|
commitdiff
|
tree
2020-04-29
M
.
E
ric Irr
g
ang
Ap
p
l
y more granular
CTe
s
t
time-out po
l
icy
.
commit
|
commitdiff
|
tree
2020-04-24
M
.
Eric Irrgang
Onl
y
set GMX_PYT
H
ON_PACKAGE=ON where neede
d
.
commit
|
commitdiff
|
tree
2020-04-08
M
.
Eric Irrg
a
ng
Explicitly set UTF-8 encodi
n
g for gmxapi CLI interaction
.
commit
|
commitdiff
|
tree
2020-04-01
M
.
Eric Ir
r
gang
Avoid accidentall
y
initializing pye
n
v in CI images
.
commit
|
commitdiff
|
tree
2020-03-23
M
.
Eric Irrg
a
ng
Extract logic f
o
r when C
I
jobs execut
e
.
commit
|
commitdiff
|
tree
2020-03-19
M
.
Eric Irrgang
Remove
confusing and du
p
licate
d
variables assignment
.
commit
|
commitdiff
|
tree
2020-03-19
M
.
Er
i
c Irrgang
Consolidate global mix-ins
.
commit
|
commitdiff
|
tree
2020-03-19
M
.
Eric Irrg
a
ng
[ci
skip]
R
emove i
n
d
i
re
c
t
i
on for default
tags pa
r
ameter
.
commit
|
commitdiff
|
tree
2020-03-19
M
.
Eric Ir
r
g
a
n
g
[ci
skip] Reorgan
i
z
e
.
gitlab-
c
i
.
y
ml
commit
|
commitdiff
|
tree
2020-03-18
M
.
Eric I
r
rgang
Docum
e
nt CI
v
a
r
i
a
b
le an
d
r
e
move u
n
used t
e
mplate
.
commit
|
commitdiff
|
tree
2020-03-18
M
.
E
r
ic I
r
rgang
Disable
s
phinx
.
ext
.
viewco
d
e
commit
|
commitdiff
|
tree
2020-03-17
M
.
Eric Irrgang
Remove
d
u
p
lica
t
ed YA
M
L key
.
commit
|
commitdiff
|
tree
2020-03-15
M
.
E
ric
I
r
rgang
Merge conf
.
py and conf-va
r
s
.
py
.
commit
|
commitdiff
|
tree
2020-03-10
M
.
Eric I
r
rgang
D
i
st
i
n
g
uish D
o
cker images
for di
f
ferent release requirements
.
commit
|
commitdiff
|
tree
2020-03-09
Paul Ba
u
er
F
i
x wrong Docker images in
d
oc builds
commit
|
commitdiff
|
tree
2020-03-09
M
.
E
r
ic Irrgang
Remove duplic
a
ted GitLab-
C
I jobs
.
commit
|
commitdiff
|
tree
2020-03-09
M
.
Eric Irrgang
R
ef
o
rmat
.
gitlab-ci
.
yml
commit
|
commitdiff
|
tree
2020-03-07
M
.
Eric I
r
rgang
Manag
e
the list of image tags
in
Docker build s
c
ript
.
commit
|
commitdiff
|
tree
2020-03-07
M
.
Eri
c
Irrgang
Ma
n
ag
e
the list
of
i
mage tags in Do
c
ke
r
b
uild script
.
commit
|
commitdiff
|
tree
2020-03-06
Pau
l
Bauer
F
ix Gitlab build issues
commit
|
commitdiff
|
tree
2020-02-27
M
.
Eric
I
rrgang
R
e
so
l
v
e
a Pytho
n
l
int
i
ng error
.
commit
|
commitdiff
|
tree
2020-02-27
M
.
Eric Irrg
a
n
g
Fi
x
b
r
oken Python error check
.
commit
|
commitdiff
|
tree
2020-02-25
M
.
Eri
c
I
rrg
a
ng
Remove cruf
t
and
r
esolve deprecation warnings
.
commit
|
commitdiff
|
tree
2020-02-24
M
.
Eric Irrgang
Fix docstring bugs
.
commit
|
commitdiff
|
tree
2020-02-24
M
.
E
ric
Irrgan
g
Fix sph
i
nx-bui
l
d optio
n
typo
.
commit
|
commitdiff
|
tree
2020-02-24
M
.
Eric
I
r
r
gan
g
Le
t
comman
d
line_operation accept stdin
.
commit
|
commitdiff
|
tree
2020-02-24
M
.
Eric Irrgang
C
l
arify annot
a
tion about Gi
t
L
a
b
CI Do
c
ker images
.
commit
|
commitdiff
|
tree
2020-02-21
Paul Baue
r
Fix Gitla
b
doc buil
d
commit
|
commitdiff
|
tree
2020-02-17
M
.
Eric Irrgang
Establish stubs for documentin
g
GitLa
b
configuratio
n
.
commit
|
commitdiff
|
tree
2020-02-15
M
.
E
r
ic Irrgang
R
e
fo
r
mat
.
gitlab-ci
.
yml
commit
|
commitdiff
|
tree
2020-01-15
Paul B
a
uer
Upd
a
te nons
t
d::optional
commit
|
commitdiff
|
tree
2020-01-15
Paul Bauer
A
l
low
a
cce
s
s to o
p
tional outside libgroma
c
s
commit
|
commitdiff
|
tree
2020-01-09
M
.
Eric I
r
rgang
Use
enum for gmxapi
.
tes
t
support
fixt
u
re op
t
i
o
ns
.
commit
|
commitdiff
|
tree
2020-01-09
M
.
E
ri
c
Irrg
a
ng
Further consoli
d
a
te gmxap
i
.
testsupp
o
rt
.
commit
|
commitdiff
|
tree
2020-01-09
M
.
Eric Irrgang
Updat
e
gmxapi P
y
t
hon package
ve
r
sion and
v
ersio
n
in
g
.
.
.
commit
|
commitdiff
|
tree
2020-01-07
M
.
Eri
c
Ir
r
gang
Remove stray "to d
o
"
.
commit
|
commitdiff
|
tree
2020-01-02
M
.
Eric Irrgang
Add Flake
8
lin
t
in
g
to gmxapi tests
.
commit
|
commitdiff
|
tree
2020-01-02
M
.
E
r
ic Irrga
n
g
U
s
e `todo` Sphinx directive more
.
commit
|
commitdiff
|
tree
2019-12-30
M
.
E
r
i
c
Irrgang
Add tracking
f
o
r
a document
e
d ac
t
ion i
t
em
.
commit
|
commitdiff
|
tree
2019-12-30
M
.
Eric
I
rrgang
Link som
e
"
to
do"s in the dev manual
.
commit
|
commitdiff
|
tree
2019-12-30
M
.
Eric Irr
g
ang
Make gm
x
api
.
te
s
tsupport u
s
a
ble as a pytest plugin
.
commit
|
commitdiff
|
tree
2019-12-27
M
.
Eri
c
Irrgang
Upd
a
te intersphinx c
o
n
figurati
o
n
.
commit
|
commitdiff
|
tree
2019-12-26
M
.
Eric Irrgang
Let GMX_DEVELOPER_BUILD trig
g
er a "t
o
do" list in the
.
.
.
commit
|
commitdiff
|
tree
2019-12-26
M
.
Eric
Ir
r
gan
g
S
e
t S
p
hinx default ro
l
e
.
commit
|
commitdiff
|
tree
2019-12-26
M
.
Eric Irrgang
Fix external web link
.
commit
|
commitdiff
|
tree
2019-12-26
M
.
Eric Irrg
a
n
g
Enab
l
e Sphinx todo directiv
e
f
or GMX_DE
V
EL
O
PER_BUILD
.
commit
|
commitdiff
|
tree
2019-12-26
M
.
E
ric Ir
r
gang
C
le
a
n u
p
Sphinx interpreted text
in the d
e
faul
t
role
.
commit
|
commitdiff
|
tree
2019-12-19
M
.
Eric
I
r
r
ga
n
g
A
d
d
issue tracki
n
g f
o
r
depr
e
c
ations
.
commit
|
commitdiff
|
tree
2019-12-18
M
.
Eric I
r
rgan
g
Updat
e
ref
e
r
e
n
ce to uncrustify and
c
l
a
ng-fo
r
mat
.
commit
|
commitdiff
|
tree
2019-12-17
M
.
Eric Irrgang
Be more specifi
c
with
c
l
ang-format suggestions
.
commit
|
commitdiff
|
tree
2019-12-11
M
.
Eric
Irr
g
ang
gmxapi docu
m
e
nta
t
ion reada
b
ility
improvements
.
commit
|
commitdiff
|
tree
2019-12-11
M
.
Eric
Irrgang
gmxapi
do
c
umentati
o
n formatti
n
g impr
o
vements
.
commit
|
commitdiff
|
tree
2019-12-10
M
a
rk Abraham
S
implify gmxapi RPA
T
H
ha
n
d
l
i
n
g
commit
|
commitdiff
|
tree
2019-11-08
M
.
Eric
Ir
r
gang
F
i
x bug int
r
oduc
e
d by clang-format reforma
t
.
commit
|
commitdiff
|
tree
2019-11-05
M
.
E
r
i
c
Irrgang
Update googletest loca
t
ion in COP
Y
I
N
G
.
commit
|
commitdiff
|
tree
2019-11-01
M
.
Eric Irrgang
Fix documentation typo
.
commit
|
commitdiff
|
tree
2019-10-31
M
.
Eric Irrgang
De
d
uplicate gm
x
a
p
i
documentation
.
commit
|
commitdiff
|
tree
2019-10-25
M
.
Eric
Irrgang
Improve gmx
a
pi
m
d
r
un
test
.
commit
|
commitdiff
|
tree
2019-10-16
M
.
Eric Irrgan
g
M
i
nor tidy
i
ng to mdr
u
n
.
py
commit
|
commitdiff
|
tree
2019-10-16
M
.
Eric Irrgang
Min
o
r
c
lean-up to
gmxapi pack
a
g
e
.
commit
|
commitdiff
|
tree
2019-10-16
M
.
Eric Irr
g
ang
U
p
date gmxapi
.
vers
i
on module
.
commit
|
commitdiff
|
tree
2019-10-15
M
.
E
ric Irr
g
ang
Fix lo
g
i
c
er
r
o
r
in Stat
i
cS
o
u
rceManager
i
ntializatio
n
.
commit
|
commitdiff
|
tree
2019-10-15
M
.
Eric Irrgang
Add note
about libpython re
q
uirement to gmxa
p
i i
n
sta
l
l
.
.
.
commit
|
commitdiff
|
tree
2019-10-13
M
.
Eric Irrgang
Update sample_re
s
traint documenta
t
i
o
n entry points
.
commit
|
commitdiff
|
tree
2019-10-13
M
.
Eric Ir
r
gang
Test floa
t
a
n
d int g
m
xapi pa
r
ame
t
er update
s
.
commit
|
commitdiff
|
tree
2019-10-13
M
.
Eric Irrga
n
g
Usability updates for gmxapi/docs
D
ocker
i
mage
.
commit
|
commitdiff
|
tree
2019-10-12
M
.
Eric I
r
rgang
I
m
p
rove pa
r
a
met
e
r
t
y
ping for gmxap
i
simula
t
i
on
p
a
r
a
m
eter
.
.
.
commit
|
commitdiff
|
tree
2019-10-08
M
.
Eric
Irrgang
Update
hand
l
ing of CMake polic
y
68
.
.
commit
|
commitdiff
|
tree
2019-10-07
M
.
Eric Irrgang
U
p
d
at
e
rpath
comments in src/api/cpp
commit
|
commitdiff
|
tree
2019-09-11
Paul Bauer
Add
m
issing gmxapi requirements
commit
|
commitdiff
|
tree
2019-09-11
M
.
Eric Irrgang
All
o
w
gmx
a
pi
.
mdrun
t
o properly di
s
p
a
tch s
i
mulation
.
.
.
commit
|
commitdiff
|
tree
2019-09-10
M
.
Eric I
r
rgang
Fi
x
p
a
ramete
r
key look-up in gmxapi TPR
reade
r
.
commit
|
commitdiff
|
tree
2019-09-10
M
.
Eric Irrgang
Make gmxcli pyte
s
t fixture more robust
.
commit
|
commitdiff
|
tree
2019-08-27
M
.
E
r
ic Irrgang
Ad
d
sa
m
pl
e
_restraint
P
y
t
hon tests
t
o
`
check`
t
arge
t
.
commit
|
commitdiff
|
tree
2019-08-27
M
.
Eric
I
r
rgang
Remove unused forw
a
r
d
declaratio
n
s
.
commit
|
commitdiff
|
tree
2019-08-26
M
.
Eric Irr
g
ang
R
e
a
rrange exposure
of
gmxap
i
compat simulat
i
on i
n
put
.
.
.
commit
|
commitdiff
|
tree
2019-08-19
M
.
Eric Irrgang
Clean up
gmxapi documentatio
n
build
.
commit
|
commitdiff
|
tree
2019-08-19
M
.
Eric
Irrgang
Ad
d
subgra
p
h and while_loop operations
.
commit
|
commitdiff
|
tree
2019-08-14
M
.
Eric Irr
g
ang
F
i
x
logic
error
i
n pytho
n
_packaging/src/CMa
k
eLists
.
txt
commit
|
commitdiff
|
tree
2019-08-14
M
.
E
r
ic Irrgang
Mino
r
o
p
timiz
a
t
ion to `pip
i
nstall` in
g
mxapi CI buil
d
.
commit
|
commitdiff
|
tree
2019-08-13
M
.
E
r
ic I
r
rga
n
g
Impro
v
e
sample_res
t
raint proj
e
ct integrat
i
on
.
commit
|
commitdiff
|
tree
2019-08-13
M
.
Eric Ir
r
gang
Don't install g
o
ogletest
.
commit
|
commitdiff
|
tree
2019-08-13
M
.
E
r
ic Irrgan
g
Map gmxapi C++ exceptions t
o
Python exceptions
.
commit
|
commitdiff
|
tree
2019-08-08
M
.
Eric Irrgang
Let b
a
se GROMACS
d
ocker image
be a little more useful
.
commit
|
commitdiff
|
tree
2019-08-06
M
.
Eric Irrga
n
g
Separate ou
t
OperationD
e
tailsBase
.
commit
|
commitdiff
|
tree
2019-08-05
M
.
E
ric
I
rrgang
S
eparate out Oper
a
tionDirector
.
commit
|
commitdiff
|
tree
2019-08-02
M
.
Eric Irrgan
g
Re
a
r
chitect gmxapi
.
ope
r
ation
commit
|
commitdiff
|
tree
next