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Naming convention, adding data from website, and CsI test #159

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May 20, 2024
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Naming convention, adding data from website, and CsI test #159

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b254ddc
windows description read me update
aidanfitz May 1, 2024
5d4f98d
naming convention
aidanfitz May 1, 2024
8151630
naming convention
aidanfitz May 1, 2024
41e1f16
adding data
aidanfitz May 1, 2024
6f3c66d
override dat used
aidanfitz May 1, 2024
491c864
added test
aidanfitz May 1, 2024
1022b7c
Large system GUI bug fix
aidanfitz May 2, 2024
98b9455
Read Me Update
aidanfitz May 6, 2024
55bdadc
Name change request, date update
aidanfitz May 6, 2024
91c6bb4
Name change request, date update
aidanfitz May 6, 2024
a0b9799
Undo Override
aidanfitz May 6, 2024
6c468c0
Disclaimer
aidanfitz May 6, 2024
c903b90
change request
aidanfitz May 6, 2024
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18 changes: 15 additions & 3 deletions README.md
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Original file line number Diff line number Diff line change
Expand Up @@ -42,7 +42,14 @@ wsl --install
```
If WSL fails to start properly after reboot, you may need to create virtual disk space for WSL following [these instructions](https://utf9k.net/blog/wsl2-vhd-issue/).

Once the Ubuntu app is successfully installed, you can follow the [Building Thermochimica](#building-thermochimica) instructions below.
When Ubuntu app is successfully installed, run the following.
```bash
sudo apt update && sudo apt upgrade
```
```bash
sudo apt install build-essential gfortran liblapack-dev git
```
Now you can follow the [Building Thermochimica](#building-thermochimica) instructions below.

## Building Thermochimica
Clone the repository and navigate to the root Thermochimica directory:
Expand Down Expand Up @@ -80,7 +87,11 @@ Now you can run your calculation:
```bash
./bin/demo
```

If you wish to save the output as a JSON, add the following line of code after Thermochimica is called.
```bash
call WriteJSON(.TRUE.)
```
The output will be saved as the `outputs\thermoout.json`.
## Method 2: Input Scripts
Again, we start by creating a new file, this time in the `inputs` directory, and can start by copying an existing file:
```bash
Expand All @@ -90,6 +101,7 @@ Take a look at `demo.ti`, and make some changes. Note the `pressure` and `temper
```bash
write json = .TRUE.
```
The output will be saved as the `outputs\thermoout.json`.
When you are done, the script can be run:
```bash
./bin/InputScriptMode inputs/demo.ti
Expand All @@ -102,7 +114,7 @@ First get pip and tkinter for Python:
```bash
sudo apt install python3-pip python3-tk
```
Now pip can be used to install the required packages:
Navigate to Thermochimica folder, now pip can be used to install the required packages listed in the `python/requirements.txt` file:
```bash
pip install -r python/requirements.txt
```
Expand Down
314 changes: 314 additions & 0 deletions data/AlMg-Liang.dat
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Original file line number Diff line number Diff line change
@@ -0,0 +1,314 @@
# System Al-Mg
2 7 4 2 4 2 16 2 2 7
Al Mg
26.982 24.305
6 1 2 3 4 5 6
6 1 2 3 4 5 6
GAS
IDMX
AL
1 2 1.0 0.0
4300.0 3.2394758E+05 -25.1480948 -20.859 4.5665E-05 -3.942E-09 -24275.5
6000.0 3.42017234E+05 -54.0526114 -17.7891 6.822E-05 -1.91111667E-08 -1.47822E+07
AL2
1 2 2.0 0.0
900.0 4.96408232E+05 35.4797382 -41.6397 2.49636E-03 -4.90507333E-07 85390.3
6000.0 4.97613221E+05 17.3681302 -38.85476 -2.249805E-04 -9.49003167E-09 -5287.23
MG
1 3 0.0 1.0
2900.0 1.40825883E+05 -8.26178024 -20.96302 1.331861E-04 -1.51554617E-08 5221.91
5400.0 1.4195902E+05 20.1923537 -25.1271 2.179723E-03 -1.502275E-07 -3.744678E+06
6000.0 4.58455469E+05 -794.05688 70.54811 -0.010649025 1.716475E-07 -1.996814E+08
MG2
1 1 0.0 2.0
6000.0 2.81408793E+05 -104.38489 -20.63169 -6.14869E-05 4.25457833E-09 -1.5673325E+05
LIQUID
RKMP
AL+3
4 3 1.0 0.0
700.0 3029.403 125.230669 -24.3671976 -1.884662E-03 -8.77664E-07 74092.0
1 7.9401E-20 7.0
933.6 -270.687 211.186077 -38.5844296 0.018531982 -5.764227E-06 74092.0
1 7.9401E-20 7.0
6000.0 -795.709 177.409973 -31.748192 0.0 0.0 0.0
0
MG+2
4 2 0.0 1.0
923.0 -165.097 134.840945 -26.1849782 4.858E-04 -1.393669E-06 78950.0
1 -8.0176E-20 7.0
6000.0 -5439.869 195.326385 -34.3088 0.0 0.0 0.0
0
2
1 2 3
-12000.0 8.566 0.0 0.0 0.0 0.0
1894.0 -3.0 0.0 0.0 0.0 0.0
2000.0 0.0 0.0 0.0 0.0 0.0
0
A12_ALMG
SUBL
MG:AL:AL
4 4 24.0 5.0
700.0 -1.353893E+05 3906.606383 -715.7376334 -0.042802888 -2.8032281E-05 2.172958E+06
0
923.0 -2.1459146E+05 5969.536175 -1056.9512014 0.447196568 -1.45309793E-04 2.172958E+06
0
933.6 -2.43405685E+05 6274.739515 -1097.5703104 0.444767568 -1.38341448E-04 1.778208E+06
1 5.19096E+28 -9.0
6000.0 -2.43440317E+05 5449.980403 -933.500608 0.0 0.0 0.0
1 -2.4431376E+29 -9.0
MG:AL:MG
4 4 12.0 17.0
700.0 46166.02 3949.313379 -737.5510006 -0.014357344 -3.4224341E-05 2.231254E+06
0
923.0 6564.94 4980.778275 -908.1577846 0.230642384 -9.2863097E-05 2.231254E+06
0
933.6 -91403.425 6018.469631 -1046.2627552 0.222383784 -6.9170724E-05 8.89104E+05
1 1.7649264E+29 -9.0
6000.0 -91420.741 5606.090075 -964.227904 0.0 0.0 0.0
1 2.838096E+28 -9.0
MG:MG:AL
4 4 12.0 17.0
700.0 -2.9073858E+05 4036.632379 -737.5510006 -0.014357344 -3.4224341E-05 2.231254E+06
0
923.0 -3.3033966E+05 5068.097275 -908.1577846 0.230642384 -9.2863097E-05 2.231254E+06
0
933.6 -4.28308025E+05 6105.788631 -1046.2627552 0.222383784 -6.9170724E-05 8.89104E+05
1 1.7649264E+29 -9.0
6000.0 -4.28325341E+05 5693.409075 -964.227904 0.0 0.0 0.0
1 2.838096E+28 -9.0
MG:MG:MG
4 2 0.0 29.0
923.0 -1.0918326E+05 4079.339375 -759.3643678 0.0140882 -4.0416401E-05 2.28955E+06
0
6000.0 -2.76305765E+05 5849.518747 -994.9552 0.0 0.0 0.0
1 3.0107568E+29 -9.0
3
5.0000 12.0000 12.0000
1 2 2
MG
AL MG
AL MG
1 1 1 1
1 1 2 2
1 2 1 2
4
1 2 4 5 1
1.131E+05 -14.5 0.0 0.0 0.0 0.0
4
1 3 4 5 1
1.131E+05 -14.5 0.0 0.0 0.0 0.0
0
BCC_A2
RKMPM
1.000000 0.400000
AL
16 3 1.0 0.0
700.0 2106.85 132.258542 -24.3671976 -1.884662E-03 -8.77664E-07 74092.0
0
933.6 -1193.24 218.21395 -38.5844296 0.018531982 -5.764227E-06 74092.0
0
6000.0 -1194.683 183.848987 -31.748192 0.0 0.0 0.0
1 -1.234264E+28 -9.0
0.0 0.0
MG
16 2 0.0 1.0
923.0 -5267.34 141.577875 -26.1849782 4.858E-04 -1.393669E-06 78950.0
0
3000.0 -11030.185 202.618543 -34.3088 0.0 0.0 0.0
1 1.038192E+28 -9.0
0.0 0.0
0
2
1 2 3
4971.0 -3.5 0.0 0.0 0.0 0.0
900.0 0.423 0.0 0.0 0.0 0.0
950.0 0.0 0.0 0.0 0.0 0.0
0
FCC
SUBL
AL:AL:AL:AL
1 1 1.0 0.0
6000.0 0.0 0.0 0.0 0.0 0.0 0.0
AL:AL:AL:MG
1 1 0.75 0.25
6000.0 0.0 0.0 0.0 0.0 0.0 0.0
AL:AL:MG:AL
1 1 0.75 0.25
6000.0 0.0 0.0 0.0 0.0 0.0 0.0
AL:AL:MG:MG
1 1 0.5 0.5
6000.0 0.0 0.0 0.0 0.0 0.0 0.0
AL:MG:AL:AL
1 1 0.75 0.25
6000.0 0.0 0.0 0.0 0.0 0.0 0.0
AL:MG:AL:MG
1 1 0.5 0.5
6000.0 0.0 0.0 0.0 0.0 0.0 0.0
AL:MG:MG:AL
1 1 0.5 0.5
6000.0 0.0 0.0 0.0 0.0 0.0 0.0
AL:MG:MG:MG
1 1 0.25 0.75
6000.0 0.0 0.0 0.0 0.0 0.0 0.0
MG:AL:AL:AL
1 1 0.75 0.25
6000.0 0.0 0.0 0.0 0.0 0.0 0.0
MG:AL:AL:MG
1 1 0.5 0.5
6000.0 0.0 0.0 0.0 0.0 0.0 0.0
MG:AL:MG:AL
1 1 0.5 0.5
6000.0 0.0 0.0 0.0 0.0 0.0 0.0
MG:AL:MG:MG
1 1 0.25 0.75
6000.0 0.0 0.0 0.0 0.0 0.0 0.0
MG:MG:AL:AL
1 1 0.5 0.5
6000.0 0.0 0.0 0.0 0.0 0.0 0.0
MG:MG:AL:MG
1 1 0.25 0.75
6000.0 0.0 0.0 0.0 0.0 0.0 0.0
MG:MG:MG:AL
1 1 0.25 0.75
6000.0 0.0 0.0 0.0 0.0 0.0 0.0
MG:MG:MG:MG
1 1 0.0 1.0
6000.0 0.0 0.0 0.0 0.0 0.0 0.0
4
0.2500 0.2500 0.2500 0.2500
2 2 2 2
AL MG
AL MG
AL MG
AL MG
1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2
1 1 1 1 2 2 2 2 1 1 1 1 2 2 2 2
1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2
1 2 1 2 1 2 1 2 1 2 1 2 1 2 1 2
0
FCC_A1
RKMPM
0.333333 0.280000
AL
16 3 1.0 0.0
700.0 -7976.15 137.071542 -24.3671976 -1.884662E-03 -8.77664E-07 74092.0
0
933.6 -11276.24 223.02695 -38.5844296 0.018531982 -5.764227E-06 74092.0
0
6000.0 -11277.683 188.661987 -31.748192 0.0 0.0 0.0
1 -1.234264E+28 -9.0
0.0 0.0
MG
16 2 0.0 1.0
923.0 -5767.34 142.777875 -26.1849782 4.858E-04 -1.393669E-06 78950.0
0
3000.0 -11530.185 203.818543 -34.3088 0.0 0.0 0.0
1 1.038192E+28 -9.0
0.0 0.0
0
2
1 2 3
4971.0 -3.5 0.0 0.0 0.0 0.0
900.0 0.423 0.0 0.0 0.0 0.0
950.0 0.0 0.0 0.0 0.0 0.0
0
HCP_A3
RKMPM
0.333333 0.280000
AL
16 3 1.0 0.0
700.0 -2495.15 135.272542 -24.3671976 -1.884662E-03 -8.77664E-07 74092.0
0
933.6 -5795.24 221.22795 -38.5844296 0.018531982 -5.764227E-06 74092.0
0
2900.0 -5796.683 186.862987 -31.748192 0.0 0.0 0.0
1 -1.234264E+28 -9.0
0.0 0.0
MG
16 2 0.0 1.0
923.0 -8367.34 143.677875 -26.1849782 4.858E-04 -1.393669E-06 78950.0
0
6000.0 -14130.185 204.718543 -34.3088 0.0 0.0 0.0
1 1.038192E+28 -9.0
0.0 0.0
0
2
1 2 3
1950.0 -2.0 0.0 0.0 0.0 0.0
1480.0 -2.08 0.0 0.0 0.0 0.0
3500.0 0.0 0.0 0.0 0.0 0.0
0
AL8FE5
4 3 13.0 0.0
700.0 27389.05 1719.361046 -316.7735688 -0.024500606 -1.1409632E-05 9.63196E+05
0
933.6 -15512.12 2836.78135 -501.5975848 0.240915766 -7.4934951E-05 9.63196E+05
0
6000.0 -15530.879 2390.036831 -412.726496 0.0 0.0 0.0
1 -1.6045432E+29 -9.0
ALMG_BETA
4 4 140.0 89.0
700.0 -2.10752926E+06 31301.796755 -5741.8707238 -0.22061648 -2.46909501E-04 1.739943E+07
0
923.0 -2.56954186E+06 43335.553875 -7732.2832038 2.63771368 -9.31028321E-04 1.739943E+07
0
933.6 -3.082435065E+06 48768.173327 -8455.303344 2.59447748 -8.0699178E-04 1.037288E+07
1 9.2399088E+29 -9.0
6000.0 -3.082637085E+06 43957.078507 -7498.23008 0.0 0.0 0.0
1 -8.0397872E+29 -9.0
ALMG_EPS
4 4 30.0 23.0
700.0 -4.8429872E+05 7243.559885 -1333.2704266 -0.04536646 -5.8384307E-05 4.03861E+06
0
923.0 -5.8330142E+05 9822.222125 -1759.7873866 0.56713286 -2.04981197E-04 4.03861E+06
0
933.6 -7.15846855E+05 11226.157489 -1946.635288 0.55595946 -1.7292681E-04 2.22276E+06
1 2.3878416E+29 -9.0
6000.0 -7.15890145E+05 10195.208599 -1741.54816 0.0 0.0 0.0
1 -1.3149504E+29 -9.0
ALMG_ZETA
4 4 0.525 0.475
700.0 -8687.96525 136.115550175 -25.230643385 -7.5869255E-04 -1.122766375E-06 76399.55
0
923.0 -10420.5125 181.242139375 -32.694690185 9.96004555E-03 -3.68821195E-06 76399.55
0
933.6 -13157.863875 210.236456675 -36.55350554 9.72929055E-03 -3.026219175E-06 38898.3
1 4.931412E+27 -9.0
6000.0 -13158.62145 192.1948511 -32.9644808 0.0 0.0 0.0
1 -1.548474E+27 -9.0
DIAMOND_A4
4 3 1.0 0.0
700.0 -7976.15 167.071542 -24.3671976 -1.884662E-03 -8.77664E-07 74092.0
0
933.6 -11276.24 253.02695 -38.5844296 0.018531982 -5.764227E-06 74092.0
0
6000.0 -11277.683 218.661987 -31.748192 0.0 0.0 0.0
1 -1.234264E+28 -9.0
ORTHORHOMBIC_A20
4 3 1.0 0.0
700.0 7023.85 137.071542 -24.3671976 -1.884662E-03 -8.77664E-07 74092.0
0
933.6 3723.76 223.02695 -38.5844296 0.018531982 -5.764227E-06 74092.0
0
6000.0 3722.317 188.661987 -31.748192 0.0 0.0 0.0
1 -1.234264E+28 -9.0
TETRAGONAL_U
4 3 1.0 0.0
700.0 7023.85 137.071542 -24.3671976 -1.884662E-03 -8.77664E-07 74092.0
0
933.6 3723.76 223.02695 -38.5844296 0.018531982 -5.764227E-06 74092.0
0
6000.0 3722.317 188.661987 -31.748192 0.0 0.0 0.0
1 -1.234264E+28 -9.0
###################################################
: Phase FCC Component AL:AL:AL:MG has zero datablock.
: Phase FCC Component AL:AL:MG:AL has zero datablock.
: Phase FCC Component AL:AL:MG:MG has zero datablock.
: Phase FCC Component AL:MG:AL:AL has zero datablock.
: Phase FCC Component AL:MG:AL:MG has zero datablock.
: Phase FCC Component AL:MG:MG:AL has zero datablock.
: Phase FCC Component AL:MG:MG:MG has zero datablock.
: Phase FCC Component MG:AL:AL:MG has zero datablock.
: Phase FCC Component MG:AL:MG:AL has zero datablock.
: Phase FCC Component MG:AL:MG:MG has zero datablock.
: Phase FCC Component MG:MG:AL:MG has zero datablock.
0 data/C-O.dat → data/CO.dat
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2 changes: 1 addition & 1 deletion data/CaMnS.DAT → data/CaMnS.dat
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Original file line number Diff line number Diff line change
@@ -1,4 +1,4 @@
System CA-MN-S generated from TDB file by OC 6.005 2021.09.14 : 08.55
System CA-MN-S
3 8 8 6 6 2 3 3 2 2 5
Ca Mn S
40.07800000 54.93800000 32.06600000
Expand Down
0 data/NaCl-AlCl3.dat → data/ClAlNa.dat
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