Skip to content

Commit 7d59f08

Browse files
jacobfilikjacobfilik
authored
Improve format of user guides (#77)
1 parent 20b97d0 commit 7d59f08

File tree

3 files changed

+159
-40
lines changed

3 files changed

+159
-40
lines changed

‎web-conexs-client/src/components/fdmnes/FdmnesGuide.tsx‎

Lines changed: 46 additions & 9 deletions
Original file line numberDiff line numberDiff line change
@@ -23,46 +23,83 @@ export default function FdmnesGuide() {
2323
<CardContent>
2424
<Stack direction="row" spacing={"10px"}>
2525
<FDMNESIcon />
26-
<Typography variant="h6">FDMNES</Typography>
26+
<Typography sx={{ fontWeight: "bold" }} variant="h6">
27+
FDMNES
28+
</Typography>
2729
</Stack>
2830
<Typography gutterBottom margin="10px">
2931
The FDMNES project is developed in the SIN team, Institut Néel,
3032
CNRS, Grenoble, France.
3133
</Typography>
32-
<Typography variant="body2" gutterBottom margin="10px">
34+
<Typography
35+
variant="body2"
36+
gutterBottom
37+
margin="10px"
38+
sx={{ fontStyle: "italic", fontWeight: "bold" }}
39+
>
3340
If you publish calculation results performed with FDMNES code
3441
please cite the original papers:
3542
</Typography>
36-
<Typography sx={{ fontStyle: "italic" }} variant="body2">
43+
<Typography
44+
margin="0px 10px"
45+
sx={{ fontStyle: "italic", fontWeight: "bold" }}
46+
variant="body2"
47+
>
3748
J. Phys.: Condens. Matter 21, 345501 (2009).
3849
</Typography>
39-
<Typography sx={{ fontStyle: "italic" }} variant="body2">
50+
<Typography
51+
margin="0px 10px"
52+
sx={{ fontStyle: "italic", fontWeight: "bold" }}
53+
variant="body2"
54+
>
4055
J. Chem. Theory Comput. 11, 4512-4521 (2015).
4156
</Typography>
42-
<Typography sx={{ fontStyle: "italic" }} variant="body2">
57+
<Typography
58+
margin="0px 10px"
59+
sx={{ fontStyle: "italic", fontWeight: "bold" }}
60+
variant="body2"
61+
>
4362
J. Synchrotron Rad. 23, 551-559 (2016).
4463
</Typography>
4564
</CardContent>
4665
</Card>
4766
<Divider />
4867
<Stack>
49-
<Typography variant="h6">Quick Start</Typography>
50-
<Typography variant="h7" sx={{ fontStyle: "italic" }}>
68+
<Typography
69+
sx={{ fontWeight: "bold" }}
70+
variant="h6"
71+
margin="0px 10px"
72+
>
73+
Quick Start
74+
</Typography>
75+
<Typography
76+
variant="h7"
77+
margin="0px 10px"
78+
sx={{ fontStyle: "italic", fontWeight: "bold" }}
79+
>
5180
Structure
5281
</Typography>
5382
<Typography gutterBottom margin="10px">
5483
Select one of your molecules or crystal structures from the drop
5584
down menu. If you do not have any head to the molecule or crystal
5685
creation page.
5786
</Typography>
58-
<Typography variant="h7" sx={{ fontStyle: "italic" }}>
87+
<Typography
88+
variant="h7"
89+
margin="0px 10px"
90+
sx={{ fontStyle: "italic", fontWeight: "bold" }}
91+
>
5992
Element & Absorption Edge
6093
</Typography>
6194
<Typography gutterBottom margin="10px">
6295
Simply select the element you wish to probe and the edge you where
6396
you would like to simulate the x-ray absorption spectrum.
6497
</Typography>
65-
<Typography variant="h7" sx={{ fontStyle: "italic" }}>
98+
<Typography
99+
variant="h7"
100+
margin="0px 10px"
101+
sx={{ fontStyle: "italic", fontWeight: "bold" }}
102+
>
66103
Theory
67104
</Typography>
68105
<Typography gutterBottom margin="10px">

‎web-conexs-client/src/components/orca/OrcaGuide.tsx‎

Lines changed: 55 additions & 18 deletions
Original file line numberDiff line numberDiff line change
@@ -23,7 +23,12 @@ export default function OrcaGuide() {
2323
<CardContent>
2424
<Stack direction="row" spacing={"10px"}>
2525
<OrcaIcon />
26-
<Typography variant="h6" gutterBottom margin="10px">
26+
<Typography
27+
sx={{ fontWeight: "bold" }}
28+
variant="h6"
29+
gutterBottom
30+
margin="10px"
31+
>
2732
ORCA
2833
</Typography>
2934
</Stack>
@@ -32,24 +37,26 @@ export default function OrcaGuide() {
3237
developed by Frank Neese et al. at the Max Planck Institut für
3338
Kohlenforschung.
3439
</Typography>
35-
<Typography variant="body2" gutterBottom margin="10px">
40+
<Typography
41+
variant="body2"
42+
margin="10px"
43+
sx={{ fontWeight: "bold" }}
44+
>
3645
If you publish calculation results performed with ORCA code please
3746
cite the original papers:
3847
</Typography>
3948
<Typography
40-
sx={{ fontStyle: "italic" }}
49+
sx={{ fontStyle: "italic", fontWeight: "bold" }}
4150
variant="body2"
42-
gutterBottom
43-
margin="10px"
51+
margin="0px 10px"
4452
>
4553
F. Neese, Wiley Interdisciplinary Reviews: Computational Molecular
4654
Science 2, 73 (2012).
4755
</Typography>
4856
<Typography
49-
sx={{ fontStyle: "italic" }}
57+
sx={{ fontStyle: "italic", fontWeight: "bold" }}
5058
variant="body2"
51-
gutterBottom
52-
margin="10px"
59+
margin="0px 10px"
5360
>
5461
F. Neese, Wiley Interdisciplinary Reviews: Computational Molecular
5562
Science 8, e1327 (2018).
@@ -58,15 +65,29 @@ export default function OrcaGuide() {
5865
</Card>
5966
<Divider />
6067
<Stack>
61-
<Typography variant="h6">Quick Start</Typography>
62-
<Typography variant="h7" sx={{ fontStyle: "italic" }}>
68+
<Typography
69+
sx={{ fontWeight: "bold" }}
70+
margin="0px 10px"
71+
variant="h6"
72+
>
73+
Quick Start
74+
</Typography>
75+
<Typography
76+
margin="0px 10px"
77+
variant="h7"
78+
sx={{ fontStyle: "italic", fontWeight: "bold" }}
79+
>
6380
Structure
6481
</Typography>
6582
<Typography margin="10px">
6683
Select one of your molecules from the drop down menu. If you do not
6784
have any head to the molecule creation page.
6885
</Typography>
69-
<Typography variant="h7" sx={{ fontStyle: "italic" }}>
86+
<Typography
87+
margin="0px 10px"
88+
variant="h7"
89+
sx={{ fontStyle: "italic", fontWeight: "bold" }}
90+
>
7091
Charge & Multiplicity
7192
</Typography>
7293
<Typography margin="10px">
@@ -75,17 +96,25 @@ export default function OrcaGuide() {
7596
multiplicity can be calculated using the formula 2S + 1, with S
7697
being to total spin (or number of unpaired electrons × 1/2).
7798
</Typography>
78-
<Typography variant="h7" sx={{ fontStyle: "italic" }}>
99+
<Typography
100+
margin="0px 10px"
101+
variant="h7"
102+
sx={{ fontStyle: "italic", fontWeight: "bold" }}
103+
>
79104
Solvent
80105
</Typography>
81106
<Typography gutterBottom margin="10px">
82107
Include a solvent using Orca's conductor-like polarizable continuum
83108
model (C-PCM) implementation.
84109
</Typography>
85-
<Typography variant="h7" sx={{ fontStyle: "italic" }}>
110+
<Typography
111+
margin="0px 10px"
112+
variant="h7"
113+
sx={{ fontStyle: "italic", fontWeight: "bold" }}
114+
>
86115
Technique
87116
</Typography>
88-
<Typography gutterBottom margin="10px" component="div">
117+
<Typography margin="10px" component="div">
89118
&#x2022; OPT: Geometry Optimisation of the molecule.
90119
<br /> &#x2022; SCF: Self-Consistent Calculation of the electronic
91120
structure, used to determine the donor (core) orbitals.
@@ -96,22 +125,30 @@ export default function OrcaGuide() {
96125
<br /> <p />
97126
We recommend a workflow OPT → SCF → XAS/XES.
98127
</Typography>
99-
<Typography variant="h7" sx={{ fontStyle: "italic" }}>
128+
<Typography
129+
margin="0px 10px"
130+
variant="h7"
131+
sx={{ fontStyle: "italic", fontWeight: "bold" }}
132+
>
100133
Functional & Basis set
101134
</Typography>
102-
<Typography gutterBottom margin="10px">
135+
<Typography margin="10px">
103136
We recommend trying each of the functionals, look for differences in
104137
the final geometries af- ter optimisation and spectra after XAS and
105138
XES calculations. Note that the hybrid functional B3LYP can be
106139
considered “the most accurate” available on Web-CONEXS.
107140
</Typography>
108-
<Typography gutterBottom margin="10px">
141+
<Typography margin="10px">
109142
Basis sets increase in size with def-SVP being the smallest and
110143
def-TZVP being the largest. Similarly we recommend exploring each of
111144
these, but it is worth noting that molecules with heavier elements
112145
will require the larger def-TZVP basis set for calculation.
113146
</Typography>
114-
<Typography variant="h7" sx={{ fontStyle: "italic" }}>
147+
<Typography
148+
margin="0px 10px"
149+
variant="h7"
150+
sx={{ fontStyle: "italic", fontWeight: "bold" }}
151+
>
115152
X-ray absorption - TD-DFT Donor/Acceptor Orbitals
116153
</Typography>
117154
<Typography gutterBottom margin="10px">

‎web-conexs-client/src/components/qe/QEGuide.tsx‎

Lines changed: 58 additions & 13 deletions
Original file line numberDiff line numberDiff line change
@@ -23,48 +23,89 @@ export default function QEGuide() {
2323
<CardContent>
2424
<Stack direction="row" spacing={"10px"}>
2525
<QEIcon />
26-
<Typography variant="h6">Quantum Espresso</Typography>
26+
<Typography sx={{ fontWeight: "bold" }} variant="h6">
27+
Quantum Espresso
28+
</Typography>
2729
</Stack>
2830

29-
<Typography gutterBottom margin="10px">
31+
<Typography margin="10px">
3032
Quantum ESPRESSO (Quantum opEn-Source Package for Research in
3133
Electronic Structure, Simulation, and Optimisation) is a suite of
3234
applications for ab-initio electronic structure calculations using
3335
plane waves and pseudopotentials.
3436
</Typography>
35-
<Typography variant="body2" gutterBottom margin="10px">
37+
<Typography
38+
variant="body2"
39+
gutterBottom
40+
margin="10px"
41+
sx={{ fontWeight: "bold" }}
42+
>
3643
If you publish calculation results performed with FDMNES code
3744
please cite the original papers:
3845
</Typography>
39-
<Typography sx={{ fontStyle: "italic" }} variant="body2">
46+
<Typography
47+
sx={{ fontStyle: "italic", fontWeight: "bold" }}
48+
variant="body2"
49+
margin="0px 10px"
50+
>
4051
Journal of Physics: Condensed Matter 21, 395502 (2009).
4152
</Typography>
42-
<Typography sx={{ fontStyle: "italic" }} variant="body2">
53+
<Typography
54+
sx={{ fontStyle: "italic", fontWeight: "bold" }}
55+
variant="body2"
56+
margin="0px 10px"
57+
>
4358
Phys. Rev. B 80, 075102 (2009)
4459
</Typography>
45-
<Typography sx={{ fontStyle: "italic" }} variant="body2">
60+
<Typography
61+
sx={{ fontStyle: "italic", fontWeight: "bold" }}
62+
variant="body2"
63+
margin="0px 10px"
64+
>
4665
Phys. Rev. B 87, 205105 (2013)
4766
</Typography>
48-
<Typography sx={{ fontStyle: "italic" }} variant="body2">
67+
<Typography
68+
sx={{ fontStyle: "italic", fontWeight: "bold" }}
69+
variant="body2"
70+
margin="0px 10px"
71+
>
4972
Journal of Physics: Condensed Matter 29, 465901 (2017).
5073
</Typography>
51-
<Typography sx={{ fontStyle: "italic" }} variant="body2">
74+
<Typography
75+
sx={{ fontStyle: "italic", fontWeight: "bold" }}
76+
variant="body2"
77+
margin="0px 10px"
78+
>
5279
The Journal of Chemical Physics 152, 154105 (2020).
5380
</Typography>
5481
</CardContent>
5582
</Card>
5683
<Divider />
5784
<Stack>
58-
<Typography variant="h6">Quick Start</Typography>
59-
<Typography variant="h7" sx={{ fontStyle: "italic" }}>
85+
<Typography
86+
margin="0px 10px"
87+
variant="h6"
88+
sx={{ fontWeight: "bold" }}
89+
>
90+
Quick Start
91+
</Typography>
92+
<Typography
93+
variant="h7"
94+
margin="0px 10px"
95+
sx={{ fontStyle: "italic", fontWeight: "bold" }}
96+
>
6097
Structure
6198
</Typography>
6299
<Typography gutterBottom margin="10px">
63100
Select one of your crystal structures from the drop down menu. If
64101
you do not have any head to the crystal creation or materials
65102
project page.
66103
</Typography>
67-
<Typography variant="h7" sx={{ fontStyle: "italic" }}>
104+
<Typography
105+
margin="0px 10px"
106+
variant="h7"
107+
sx={{ fontStyle: "italic", fontWeight: "bold" }}
108+
>
68109
Absorbing Atom
69110
</Typography>
70111
<Typography gutterBottom margin="10px">
@@ -75,10 +116,14 @@ export default function QEGuide() {
75116
to help the current absorbing atom is highlighted in the structure
76117
displayed.
77118
</Typography>
78-
<Typography variant="h7" sx={{ fontStyle: "italic" }}>
119+
<Typography
120+
margin="0px 10px"
121+
variant="h7"
122+
sx={{ fontStyle: "italic", fontWeight: "bold" }}
123+
>
79124
Conductivity
80125
</Typography>
81-
<Typography gutterBottom margin="10px">
126+
<Typography margin="10px">
82127
The conductivity dropdown menu determines which set of computational
83128
parameters are used to aid with convergence of the electronic
84129
structure. One set of parameters better suits systems with a

0 commit comments

Comments
 (0)